DOI: 10.1016/j.ces.2011.05.050. A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior

A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior

10.1016/j.ces.2011.05.050

Crossref journal-article

Elsevier BV

Chemical Engineering Science (78)

Bibliography

Salciccioli, M., Stamatakis, M., Caratzoulas, S., & Vlachos, D. G. (2011). A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior. Chemical Engineering Science, 66(19), 4319â4355.

Authors 4

M. Salciccioli (first)
M. Stamatakis (additional)
S. Caratzoulas (additional)
D.G. Vlachos (additional)

References 200 Referenced 331

10.1103/PhysRevLett.99.016105 / Physical Review Letters / Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces by Abild-Pedersen (2007)
10.1002/aic.690461013 / AIChE Journal / Construction and optimization of detailed surface reaction mechanisms by Aghalayam (2000)
10.1002/(SICI)1234-985X(199612)3:4<389::AID-HCR68>3.0.CO;2-2 / Heterogeneous Chemistry Reviews / The Monte Carlo simulation method: a powerful tool for the study of reaction processes by Albano (1996)
10.1016/S0021-9517(03)00090-3 / Journal of Catalysis / DFT studies for cleavage of C–C and C–O bonds in surface species derived from ethanol on Pt(111) by Alcalá (2003)
10.1016/0039-6028(89)90032-0 / Surface Science / Monte-Carlo simulations of carbon-monoxide oxidation on Pt catalysts by Araya (1989)
10.1080/01442350050020879 / International Reviews in Physical Chemistry / Theory and simulation of jump dynamics, diffusion and phase equilibrium in nanopores by Auerbach (2000)
10.1063/1.478676 / Journal of Chemical Physics / Gaussian-3 theory using density functional geometries and zero-point energies by Baboul (1999)
10.1214/aoap/1029962748 / Annals of Applied Probability / Adaptive importance sampling on discrete Markov chains by Baggerly (1999)
10.1063/1.1744539 / Journal of Chemical Physics / Additivity rules for the estimation of molecular properties—thermodynamic properties by Benson (1958)
10.1021/cr60259a002 / Chemical Reviews / Additivity rules for estimation of thermochemical properties by Benson (1969)
{'year': '1976', 'series-title': 'Thermochemical Kinetics', 'author': 'Benson', 'key': '10.1016/j.ces.2011.05.050_bib11'} / Thermochemical Kinetics by Benson (1976)
10.1021/jp806527q / Journal of Physical Chemistry C / Computational investigation of thermochemistry and kinetics of steam methane reforming on Ni(111) under realistic conditions by Blaylock (2009)
10.1016/j.jcat.2004.02.034 / Journal of Catalysis / The Bronsted–Evans–Polanyi relation and the volcano curve in heterogeneous catalysis by Bligaard (2004)
10.1016/0021-9991(75)90060-1 / Journal of Computational Physics / A new algorithm for Monte-Carlo simulation of ising spin systems by Bortz (1975)
10.1016/S0926-860X(00)00648-7 / Applied Catalysis A: General / Applications of molecular modeling in heterogeneous catalysis research by Broadbelt (2000)
10.1021/cr60019a001 / Chemical Reviews / Acid and basic catalysis by Brønsted (1928)
10.1021/cr9700890 / Chemical Reviews / Femtomole adsorption calorimetry on single-crystal surfaces by Brown (1998)
{'key': '10.1016/j.ces.2011.05.050_bib17', 'series-title': 'NIST Standard Reference Database Number 69', 'article-title': '""Thermochemical data" in NIST chemistry webbook"', 'author': 'Burgess', 'year': '2009'} / NIST Standard Reference Database Number 69 / ""Thermochemical data" in NIST chemistry webbook" by Burgess (2009)
10.1021/ja0561136 / Journal of the American Chemical Society / On the role of tetramethylammonium cation and effects of solvent dynamics on the stability of the cage-like silicates Si6O156 – and Si8O208 – in aqueous solution. A molecular dynamics study by Caratzoulas (2006)
10.1016/j.carres.2011.01.029 / Carbohydrate Research / Converting fructose to 5-hydroxymethyl-furfural: a quantum mechanics/molecular mechanics study of the mechanism and energetics by Caratzoulas (2011)
10.1039/jm9940400781 / Journal of Materials Chemistry / Computer modeling as a technique in materials chemistry by Catlow (1994)
10.1007/s10820-006-9042-9 / Journal of Computer-Aided Materials Design / An overview of spatial microscopic and accelerated kinetic Monte Carlo methods by Chatterjee (2007)
10.1016/j.surfrep.2008.02.001 / Surface Science Reports / Monolayer bimetallic surfaces: experimental and theoretical studies of trends in electronic and chemical properties by Chen (2008)
10.1021/jp909163z / Journal of Physical Chemistry C / Hydrogenation of ethylene and dehydrogenation and hydrogenolysis of ethane on Pt(111) and Pt(211): a density functional theory study by Chen (2010)
Chen, Y., Salciccioli, M., Vlachos, D.G., submitted for publication. An efficient reaction pathway search method applied to the conversion of biomass derivatives on platinum.
10.1021/jp711191j / Journal of Physical Chemistry C / Bronsted–Evans–Polanyi relation of multistep reactions and volcano curve in heterogeneous catalysis by Cheng (2008)
10.1021/ja903013x / Journal of the American Chemical Society / Mechanism of ethanol synthesis from syngas on Rh(111) by Choi (2009)
10.1002/aic.690470302 / AIChE Journal / Control of nonlinear distributed process systems: recent developments and challenges: perspective by Christofides (2001)
Coltrin, M.E., Kee, R.J., Rupley, F.M., 1991. Surface chemkin (version 4.0): a FORTRAN package for analyzing heterogeneous chemical kinetics at a solid-surface-gas phase interface. Sandia National Laboratories Report no. SAND90-8003B, Livermore, CA. (10.2172/6128661)
10.1016/S0009-2509(98)00473-4 / Chemical Engineering Science / Dynamic Monte-Carlo and mean-field study of the effect of strong adsorption sites on self-diffusion in zeolites by Coppens (1999)
10.1063/1.2436888 / Journal of Chemical Physics / Gaussian-4 theory by Curtiss (2007)
10.1016/j.apcatb.2004.04.027 / Applied Catalysis B-Environmental / A review of catalytic issues and process conditions for renewable hydrogen and alkanes by aqueous-phase reforming of oxygenated hydrocarbons over supported metal catalysts by Davda (2005)
10.1103/PhysRevB.29.6443 / Physical Review B / Embedded-atom method: derivation and application to impurities, surfaces, and other defects in metals by Daw (1984)
10.1063/1.475562 / Journal of Chemical Physics / Transition path sampling and the calculation of rate constants by Dellago (1998)
10.1615/IntJMultCompEng.v2.i2.40 / International Journal on Multiscale Computational Engineering / From density functional theory to microchemical device homogenization: model prediction of hydrogen production for portable fuel cells by Deshmukh (2004)
10.1103/PhysRevA.34.4246 / Physical Review A / Kinetic phase-transitions in a surface-reaction model—mean-field theory by Dickman (1986)
10.1021/ie000310q / Industrial & Engineering Chemistry Research / Generic Monte Carlo tool for kinetic modeling by Dooling (2001)
10.1002/aic.10021 / AIChE Journal / Coupled mesoscale–continuum simulations of copper electrodeposition in a trench by Drews (2004)
{'year': '1993', 'series-title': 'The Microkinetics of Heterogeneous Catalysis', 'author': 'Dumesic', 'key': '10.1016/j.ces.2011.05.050_bib38'} / The Microkinetics of Heterogeneous Catalysis by Dumesic (1993)
10.1016/0039-6028(86)90598-4 / Surface Science / On surface-reaction kinetics in the presence of islands by Dumont (1986)
10.1021/jp961302j / Journal of Physical Chemistry A / Study of the CH3CHOH radical with ultraviolet photoelectron spectroscopy by Dyke (1997)
10.1103/PhysRevB.67.092101 / Physical Review B / Heterogeneous multiscale method: a general methodology for multiscale modeling by E (2003)
10.1126/science.254.5039.1750 / Science / Oscillatory kinetics and spatiotemporal self-organization in reactions at solid surfaces by Ertl (1991)
10.1021/la00059a020 / Langmuir / Kinetic phase-transitions in catalytic reaction models by Evans (1991)
10.1016/0039-6028(91)90042-Q / Surface Science / Catalytic reaction-kinetics near a 1st-order poisoning transition by Evans (1991)
10.1103/PhysRevLett.66.833 / Physical Review Letters / Characterizing kinetics near a 1st-order catalytic poisoning transition by Evans (1991)
10.1039/tf9363201333 / Transactions of the Faraday Society / Further considerations on the thermodynamics of chemical equilibria and reaction rates by Evans (1936)
10.1002/anie.200801479 / Angewandte Chemie-International Edition / Trends in the catalytic CO oxidation activity of nanoparticles by Falsig (2008)
10.1002/anie.200705739 / Angewandte Chemie-International Edition / Scaling relationships for adsorption energies on transition metal oxide, sulfide, and nitride surfaces by Fernandez (2008)
10.1021/ja904010u / Journal of the American Chemical Society / Structure sensitivity of methanol electrooxidation on transition metals by Ferrin (2009)
10.1021/ja8099322 / Journal of the American Chemical Society / Modeling ethanol decomposition on transition metals: a combined application of scaling and Bronsted–Evans–Polanyi relations by Ferrin (2009)
10.1103/PhysRevLett.63.1527 / Physical Review Letters / Noise-induced bistability in a Monte-Carlo surface-reaction model by Fichthorn (1989)
10.1103/PhysRevB.33.7983 / Physical Review B / Embedded-atom-method functions for the Fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys by Foiles (1986)
{'year': '2002', 'series-title': 'Understanding Molecular Simulation: From Algorithms to Applications', 'author': 'Frenkel', 'key': '10.1016/j.ces.2011.05.050_bib53'} / Understanding Molecular Simulation: From Algorithms to Applications by Frenkel (2002)
{'issue': '3', 'key': '10.1016/j.ces.2011.05.050_bib54', 'first-page': '440', 'article-title': 'Monte Carlo simulation of CO desorption from Fe(100)', 'volume': '20', 'author': 'Fu', 'year': '1999', 'journal-title': 'Chemical Journal of Chinese Universities'} / Chemical Journal of Chinese Universities / Monte Carlo simulation of CO desorption from Fe(100) by Fu (1999)
10.1088/0953-8984/18/1/002 / Journal of Physics-Condensed Matter / Ab initio density-functional study of NO on close-packed transition and noble metal surfaces: I. Molecular adsorption by Gajdos (2006)
10.1016/j.jcat.2010.04.018 / Journal of Catalysis / Interplay between carbon monoxide, hydrides, and carbides in selective alkyne hydrogenation on palladium by Garcia-Mota (2010)
10.1016/j.physleta.2003.07.004 / Physics Letters A / The gap-tooth method in particle simulations by Gear (2003)
10.1002/cctc.201000146 / ChemCatChem / DFT-Based coverage-dependent model of Pt-catalyzed NO oxidation by Getman (2010)
10.1016/j.ces.2004.09.038 / Chemical Engineering Science / Molecular-level descriptions of surface chemistry in kinetic models using density functional theory by Gokhale (2004)
10.1021/jp7099702 / Journal of Physical Chemistry C / Mechanism of the water gas shift reaction on Pt: first principles, experiments, and microkinetic modeling by Grabow (2008)
10.1016/S1385-8947(00)00350-8 / Chemical Engineering Journal / Monte Carlo simulations of the effect of crystallite size on the activity of a supported catalyst by Gracia (2001)
10.1016/j.ces.2004.09.035 / Chemical Engineering Science / Non-isothermal dynamic Monte Carlo simulations of CO oxidation on Pt supported catalysts by Gracia (2004)
10.1038/nmat1223 / Nature Materials / Alloy catalysts designed from first principles by Greeley (2004)
10.1021/ja037700z / Journal of the American Chemical Society / Competitive paths for methanol decomposition on Pt(111) by Greeley (2004)
10.1016/S0039-6028(99)00873-0 / Surface Science / Predicting lateral surface interactions through density functional theory: application to oxygen on Rh(100) by Hansen (1999)
10.1021/jp0103427 / Journal of Physical Chemistry B / First-principles based kinetic simulations of acetic acid temperature programmed reaction on Pd(111) by Hansen (2001)
10.1016/S0009-2509(98)00489-8 / Chemical Engineering Science / Modeling surface kinetics with first-principles-based molecular simulation by Hansen (1999)
10.1006/jcat.2000.3018 / Journal of Catalysis / First-principles-based Monte Carlo simulation of ethylene hydrogenation kinetics on Pd by Hansen (2000)
10.1016/S0039-6028(00)00598-7 / Surface Science / First-principles-based Monte Carlo methodology applied to O/Rh(100) by Hansen (2000)
10.1016/j.ces.2009.12.028 / Chemical Engineering Science / Reactor simulation of benzene ethylation and ethane dehydrogenation catalyzed by ZSM-5: a multiscale approach by Hansen (2010)
10.1038/nchem.626 / Nature Chemistry / Using first principles to predict bimetallic catalysts for the ammonia decomposition reaction by Hansgen (2010)
Hansgen, D.A., 2011. Rational Catalyst Design of the Ammonia Decomposition Reaction. Ph.D. Thesis, University of Delaware, Newark.
Hauptmann, W., Votsmeier, M., Vogel, H., Vlachos, D.G., 2011. Modeling the simultaneous oxidation of CO and H2 on Pt-promoting effect of H2 on the CO-light-off. Applied Catalysis A-General 397 (1-2), 174–182. (10.1016/j.apcata.2011.02.031)
10.1002/aic.690390708 / AIChE Journal / Steps in CH4 oxidation on Pt and Rh surfaces: high temperature reactor simulations by Hickman (1993)
{'year': '2001', 'series-title': 'Chemical Kinetics and Reaction Dynamics', 'author': 'Houston', 'key': '10.1016/j.ces.2011.05.050_bib75'} / Chemical Kinetics and Reaction Dynamics by Houston (2001)
10.1103/PhysRevB.82.045414 / Physical Review B / Simple model explaining and predicting coverage-dependent atomic adsorption energies on transition metal surfaces by İnoğlu (2010)
10.1021/ja010963d / Journal of the American Chemical Society / Catalyst design by interpolation in the periodic table: bimetallic ammonia synthesis catalysts by Jacobsen (2001)
10.1103/PhysRevLett.78.2690 / Physical Review Letters / Nonequilibrium equality for free energy differences by Jarzynski (1997)
10.1103/PhysRevA.42.1969 / Physical Review A / Kinetic phase-transitions in a surface-reaction model with diffusion – computer-simulations and mean-field theory by Jensen (1990)
10.1103/PhysRevA.41.3411 / Physcal Review A / Critical exponents for an irreversible surface-reaction model by Jensen (1990)
10.1088/0953-8984/20/6/064239 / Journal of Physics-Condensed Matter / Using scaling relations to understand trends in the catalytic activity of transition metals by Jones (2008)
10.1016/j.jcat.2008.08.003 / Journal of Catalysis / First principles calculations and experimental insight into methane steam reforming over transition metal catalysts by Jones (2008)
10.1007/s11244-006-0001-1 / Topics in Catalysis / Prediction of experimental methanol decomposition rates on platinum from first principles by Kandoi (2006)
10.1088/0953-8984/21/8/084213 / Journal of Physics-Condensed Matter / Off-lattice self-learning kinetic Monte Carlo: application to 2D cluster diffusion on the fcc(111) surface by Kara (2009)
10.1021/ja902587k / Journal of the American Chemical Society / Correlating particle size and shape of supported Ru/gamma-Al2O3 catalysts with NH3 decomposition activity by Karim (2009)
Kee, R.J., Rupley, F.M., Miller, J.A., 1991a. Chemkin-II: a FORTRAN chemical kinetics package for the analysis of gas phase chemical kinetics. Sandia National Laboratories Report, SAND89-8009, Livermore, CA.
Kee, R.J., Rupley, F.M., Miller, J.A., 1991b. The CHEMKIN thermodynamic data base. Sandia National Laboratories Report, SAND87-8215B. (10.2172/7073290)
10.1515/REVCE.2000.16.2.71 / Reviews in Chemical Engineering / Modeling of diffusion in zeolites by Keil (2000)
10.1002/aic.10106 / AIChE Journal / Equation-free: The computer-aided analysis of complex multiscale systems by Kevrekidis (2004)
10.1103/PhysRevB.79.205412 / Physical Review B / Correlations in coverage-dependent atomic adsorption energies on Pd(111) by Kitchin (2009)
10.1103/PhysRevLett.88.036102 / Physical Review Letters / Reaction-limited island nucleation in molecular beam epitaxy of compound semiconductors by Kratzer (2002)
10.1021/jp982527s / Journal of Physical Chemistry B / Chemisorption of organics on platinum. 2. Chemisorption of C2Hx and CHx on Pt(111) by Kua (1998)
10.1021/ja993336l / Journal of the American Chemical Society / Thermochemistry for hydrocarbon intermediates chemisorbed on metal surfaces: CHn-m(CH3)(m) with n=1, 2, 3 and m<=n on Pt, Ir, Os, Pd, Rh, and Ru by Kua (2000)
10.1023/B:KICA.0000038086.87163.6e / Kinetics and Catalysis / Microkinetic Modeling of ethane hydrogenolysis on metals by Kuz'min (2004)
10.1073/pnas.202427399 / Proceedings of the National Academy of Sciences of the United States of America / Escaping free-energy minima by Laio (2002)
10.1021/la902641t / Langmuir / Decomposition of ethanol on Pd(111): a density functional theory study by Li (2009)
10.1016/j.jcat.2004.03.007 / Journal of Catalysis / Selectivity driven design of bimetallic ethylene epoxidation catalysts from first principles by Linic (2004)
10.1002/anie.200902800 / Angewandte Chemie-International Edition / Fast prediction of selectivity in heterogeneous catalysis from extended Bronsted–Evans–Polanyi relations: a theoretical insight by Loffreda (2009)
10.1016/0039-6028(89)90925-4 / Surface Science / Monte-Carlo simulation of temperature-programmed desorption of coadsorbed species by Lombardo (1989)
10.1002/aic.690490818 / AIChE Journal / Feedback control of growth rate and surface roughness in thin film growth by Lou (2003)
10.1063/1.2794338 / Journal of Chemical Physics / Ab initio molecular dynamics of hydrogen dissociation on metal surfaces using neural networks and novelty sampling by Ludwig (2007)
10.1063/1.2902981 / Journal of Chemical Physics / Molecular dynamics of hydrogen dissociation on an oxygen covered Pt(111) surface by Ludwig (2008)
10.1103/PhysRevE.58.2598 / Physical Review E / Efficient Monte Carlo methods for the simulation of catalytic surface reactions by Lukkien (1998)
Lukkien, J.J., 2009. CARLOS Project: A General Purpose Program for the Simulation of Chemical Reactions Taking Place at Crystal Surfaces. Technische Universiteit Eindhoven.
10.1016/0021-9517(91)90150-3 / Journal of Catalysis / Monte-Carlo modeling of a simple catalytic reaction-mechanism—comparison with Langmuir kinetics by Lutsevich (1991)
10.1016/j.jcat.2008.08.008 / Journal of Catalysis / Steam and dry reforming of methane on Rh: microkinetic analysis and hierarchy of kinetic models by Maestri (2008)
10.1002/aic.11767 / AICHE Journal / A C-1 microkinetic model for methane conversion to syngas on Rh/Al2O3 by Maestri (2009)
10.1002/ange.201006488 / Angewandte Chemie International Edition / Semiempirical rate constants for complex chemical kinetics: first-principles assessment and rational refinement by Maestri (2011)
10.1063/1.1512274 / Journal of Chemical Physics / Coarse bifurcation analysis of kinetic Monte Carlo simulations: a lattice-gas model with lateral interactions by Makeev (2002)
10.1016/j.jcp.2010.11.006 / Journal of Computational Physics / Billion-atom synchronous parallel kinetic Monte Carlo simulations of critical 3D Ising systems by Martínez (2011)
{'year': '1996', 'series-title': 'Principles of Adsorption and Reaction on Solid Surfaces', 'author': 'Masel', 'key': '10.1016/j.ces.2011.05.050_bib111'} / Principles of Adsorption and Reaction on Solid Surfaces by Masel (1996)
10.1021/jp809179q / Journal of Physical Chemistry A / Investigation of Gaussian4 theory for transition metal thermochemistry by Mayhall (2009)
{'key': '10.1016/j.ces.2011.05.050_bib113', 'series-title': "Harper's Chemistry Series", 'first-page': '641', 'article-title': 'Statistical Mechanics', 'author': 'McQuarrie', 'year': '1976'} / Harper's Chemistry Series / Statistical Mechanics by McQuarrie (1976)
10.1063/1.453570 / Journal of Chemical Physics / Simple-models for heterogeneous catalysis—phase transition-like behavior in nonequilibrium systems by Meakin (1987)
10.1016/j.jcat.2006.05.009 / Journal of Catalysis / First-principles-based kinetic Monte Carlo simulation of the selective hydrogenation of acetylene over Pd(111) by Mei (2006)
10.1016/j.jcat.2009.09.004 / Journal of Catalysis / Hydrogenation of acetylene–ethylene mixtures over Pd and Pd–Ag alloys: first-principles-based kinetic Monte Carlo simulations by Mei (2009)
10.1021/ie100999e / Industrial & Engineering Chemistry Research / First-principles-based kinetic Monte Carlo simulation of nitric oxide reduction over platinum nanoparticles under Lean–Burn conditions by Mei (2010)
10.1063/1.467570 / Journal of Chemical Physics / Lattice-gas model mimicking the NO+CO reaction on Pt(100) by Meng (1994)
10.1016/j.susc.2008.08.036 / Surface Science / Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations by Meskine (2009)
10.1021/jp034954y / Journal of Physical Chemistry B / Thermodynamic consistency in microkinetic development of surface reaction mechanisms by Mhadeshwar (2003)
10.1023/B:CATL.0000029523.22277.e1 / Catalysis Letters / The role of adsorbate-adsorbate interactions in the rate controlling step and the most abundant reaction intermediate of NH3 decomposition on Ru by Mhadeshwar (2004)
10.1016/j.cattod.2005.04.003 / Catalysis Today / Is the water-gas shift reaction on Pt simple? Computer-aided microkinetic model reduction, lumped rate expression, and rate-determining step by Mhadeshwar (2005)
10.1016/j.jcat.2005.05.016 / Journal of Catalysis / Hierarchical, multiscale surface reaction mechanism development: CO and H2 oxidation, water-gas shift, and preferential oxidation of CO on Rh by Mhadeshwar (2005)
10.1021/jp052479t / Journal of Physical Chemistry B / Hierarchical multiscale mechanism development for methane partial oxidation and reforming and for thermal decomposition of oxygenates on Rh by Mhadeshwar (2005)
10.1021/ie070322c / Industrial & Engineering Chemistry Research / A catalytic reaction mechanism for methane partial oxidation at short contact times, reforming, and combustion, and for oxygenate decomposition and oxidation on platinum by Mhadeshwar (2007)
10.1016/j.apcatb.2009.02.012 / Applied Catalysis B-Environ / Microkinetic modeling for hydrocarbon (HC)-based selective catalytic reduction (SCR) of NOx on a silver-based catalyst by Mhadeshwar (2009)
10.1021/ja027366r / Journal of the American Chemical Society / Identification of general linear relationships between activation energies and enthalpy changes for dissociation reactions at surfaces by Michaelides (2003)
10.1016/S0039-6028(98)00311-2 / Surface Science / A theoretical study of adsorbate–adsorbate interactions on Ru(0001) by Mortensen (1998)
10.1021/jp900198m / Journal of Physical Chemistry C / The effects of the MgO support and alkali doping on the CO interaction with Au by Mpourmpakis (2009)
10.1021/nl904299c / Nano Letters / Identification of descriptors for the CO interaction with metal nanoparticles by Mpourmpakis (2010)
Mpourmpakis, G., Stamatakis, M., Herrmann, S., Vlachos, D.G., Andriotis, A.N., submitted. Bridging the materials gap in theoretical catalysis.
10.1016/0009-2614(89)85063-8 / Chemical Physics Letters / The effect of nearest-neighbour and next-nearest-neighbour lateral interactions on thermal-desorption spectra by Myshlyavtsev (1989)
10.1016/S0098-1354(98)00210-5 / Computers & Chemical Engineering / First-principles-based molecular simulation of heterogeneous catalytic surface chemistry by Neurock (1998)
10.1002/anie.200602223 / Angewandte Chemie-International Edition / A simple rule of thumb for diffusion on transition-metal surfaces by Nilekar (2006)
10.1006/jcat.2002.3615 / Journal of Catalysis / Universality in heterogeneous catalysis by Nørskov (2002)
10.1038/nchem.121 / Nature Chemistry / Towards the computational design of solid catalysts by Nørskov (2009)
10.1016/0009-2509(88)87118-5 / Chemical Engineering Science / Intrinsic kinetics and design simulation in a complex-reaction network—steam-methane reforming by Numaguchi (1988)
10.1016/0021-9517(86)90103-X / Journal of Catalysis / Comparative kinetic-studies of CO–O2 and CO–NO reactions over single-crystal and supported rhodium catalysts by Oh (1986)
10.1103/PhysRevLett.83.2608 / Physical Review Letters / Origin of compact triangular islands in metal-on-metal growth by Ovesson (1999)
10.1021/jp9916485 / Journal of Physical Chemistry A / A generalized approach for predicting coverage-dependent reaction parameters of complex surface reactions: application to H2 oxidation over platinum by Park (1999)
10.1140/epjb/e2010-00038-1 / European Physical Journal B / A simple approach for describing metal-supported cyclohexaphenylene dehydrogenation by Pignedoli (2010)
10.1021/ie900144x / Industrial & Engineering Chemistry Research / Assessment of overall rate expressions and multiscale, microkinetic model uniqueness via experimental data injection: ammonia decomposition on Ru/gamma-Al2O3 for hydrogen production by Prasad (2009)
10.1016/S0009-2509(97)00192-9 / Chemical Engineering Science / Monte Carlo simulations of self-sustained oscillations of CO oxidation over non-isothermal supported catalysts by Qin (1998)
10.1016/j.apcata.2006.01.041 / Applied Catalysis a-General / Modeling the high-temperature catalytic partial oxidation of methane over platinum gauze: detailed gas-phase and surface chemistries coupled with 3D flow field simulations by Quiceno (2006)
10.1063/1.473659 / Journal of Chemical Physics / Accurate thermochemistry for larger molecules: gaussian-2 theory with bond separation energies by Raghavachari (1997)
{'key': '10.1016/j.ces.2011.05.050_bib146', 'article-title': 'Accurate thermochemistry for medium-sized and large molecules', 'volume': '213', 'author': 'Raghavachari', 'year': '1997', 'journal-title': 'Abstracts of Papers of the American Chemical Society'} / Abstracts of Papers of the American Chemical Society / Accurate thermochemistry for medium-sized and large molecules by Raghavachari (1997)
10.1016/S1385-8947(02)00065-7 / Chemical Engineering Journal / Recent developments on multiscale, hierarchical modeling of chemical reactors by Raimondeau (2002)
{'key': '10.1016/j.ces.2011.05.050_bib148', 'first-page': '3', 'article-title': 'Composition, structure, and stability of RuO2(110) as a function of oxygen pressure', 'volume': '65', 'author': 'Reuter', 'year': '2002', 'journal-title': 'Physical Review B'} / Physical Review B / Composition, structure, and stability of RuO2(110) as a function of oxygen pressure by Reuter (2002)
10.1103/PhysRevLett.93.116105 / Physical Review Letters / The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics by Reuter (2004)
10.1103/PhysRevB.73.045433 / Physical Review B / First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: application to the CO oxidation at RuO2(110) by Reuter (2006)
10.1103/PhysRevLett.100.016105 / Physical Review Letters / Effect of surface nanostructure on temperature programmed reaction spectroscopy: first-principles kinetic Monte Carlo simulations of CO oxidation at RuO2(110) by Rieger (2008)
10.1103/PhysRevB.77.155410 / Physical Review B / CO oxidation on Pd(100) at technologically relevant pressure conditions: first-principles kinetic Monte Carlo study by Rogal (2008)
{'key': '10.1016/j.ces.2011.05.050_bib153', 'series-title': 'Growth and Properties of Ultrathin Epitaxial Layers', 'first-page': '490', 'article-title': 'Density-functional theory of epitaxial growth of metals', 'author': 'Ruggerone', 'year': '1997'} / Growth and Properties of Ultrathin Epitaxial Layers / Density-functional theory of epitaxial growth of metals by Ruggerone (1997)
10.1016/j.ces.2004.09.023 / Chemical Engineering Science / Systems analysis and design of dynamically coupled multiscale reactor simulation codes by Rusli (2004)
10.1021/jp107836a / The Journal of Physical Chemistry C / Density functional theory-derived group additivity and linear scaling methods for prediction of oxygenate stability on metal catalysts: adsorption of open-ring alcohol and polyol dehydrogenation intermediates on Pt-based metals by Salciccioli (2010)
10.1021/ie100364a / Industrial & Engineering Chemistry Research / Microkinetic modeling and reduced rate expressions of ethylene hydrogenation and ethane hydrogenolysis on platinum by Salciccioli (2011)
Salciccioli, M., Yu, W., Barteau, M.A., Chen, J.G., Vlachos, D.G., 2011b. Differentiation of OH and CH bond scission mechanisms of ethylene glycol on Pt and Ni/Pt using theory and isotopic labeling experiments. Journal of the American Chemical Society 133 (20), 7996–8004. (10.1021/ja201801t)
10.1006/jcat.2000.2883 / Journal of Catalysis / Catalytic reduction of acetic acid, methyl acetate, and ethyl acetate over silica-supported copper by Santiago (2000)
10.1016/S0021-9991(03)00208-0 / Journal of Computational Physics / Coupling kinetic Monte-Carlo and continuum models with application to epitaxial growth by Schulze (2003)
10.1016/j.jcat.2004.10.025 / Journal of Catalysis / Trends in low-temperature water–gas shift reactivity on transition metals by Schumacher (2005)
10.1021/jp050194a / Journal of Physical Chemistry B / First-principles analysis of the effects of alloying Pd with Ag for the catalytic hydrogenation of acetylene–ethylene mixtures by Sheth (2005)
{'year': '2009', 'series-title': 'Density Functional Theory: A Practical Introduction', 'author': 'Sholl', 'key': '10.1016/j.ces.2011.05.050_bib162'} / Density Functional Theory: A Practical Introduction by Sholl (2009)
{'issue': '1–3', 'key': '10.1016/j.ces.2011.05.050_bib163', 'first-page': '5', 'article-title': 'The UBI-QEP method: a practical theoretical approach to understanding chemistry on transition metal surfaces', 'volume': '31', 'author': 'Shustorovich', 'year': '1998', 'journal-title': 'Surface Science Reports'} / Surface Science Reports / The UBI-QEP method: a practical theoretical approach to understanding chemistry on transition metal surfaces by Shustorovich (1998)
10.1063/1.449550 / Journal of Chemical Physics / On the effects of adsorbate aggregation on the kinetics of surface-reactions by Silverberg (1985)
10.1016/0009-2614(87)87179-8 / Chemical Physics Letters / Effects of adsorbate islanding on reaction-kinetics and thermal-desorption spectra—a Monte-Carlo quasi-chemical model by Silverberg (1987)
10.1063/1.453005 / Journal of Chemical Physics / Adsorbate islanding in surface-reactions—a combined Monte-Carlo–lattice gas approach by Silverberg (1987)
10.1016/0039-6028(89)90406-8 / Surface Science / Adsorbate lateral interactions and islanding in surface-reaction kinetics by Silverberg (1989)
10.1002/cssc.200800053 / Chemsuschem / Enhancing H2 and CO production from glycerol using bimetallic surfaces by Skoplyak (2008)
10.1007/s11244-008-9119-7 / Topics in Catalysis / Reforming of oxygenates for H2 production on 3d/Pt(111) bimetallic surfaces by Skoplyak (2008)
Stamatakis, M., Vlachos, D.G., 2011. A graph-theoretical kinetic Monte Carlo framework for on-lattice chemical kinetics. Journal of Chemical Physics. 134 (22), 214115. (10.1063/1.3596751)
10.1103/PhysRevB.54.2868 / Physical Review B / Theoretical study of O adlayers on Ru(0001) by Stampfl (1996)
10.1016/0009-2614(86)80373-6 / Chemical Physics Letters / On the interplay between chemical-reactions and phase-transitions for molecules adsorbed on solid-surfaces by Stiles (1986)
10.1021/jp030508z / Journal of Physical Chemistry B / High throughput experimental and theoretical predictive screening of materials—a comparative study of search strategies for new fuel cell anode catalysts by Strasser (2003)
10.1016/j.jcat.2006.03.018 / Journal of Catalysis / Development of a molecular kinetic scheme for methane partial oxidation over a Rh/α-Al2O3 catalyst by Tavazzi (2006)
10.1063/1.2741556 / Journal of Chemical Physics / Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions? by Temel (2007)
10.1103/PhysRevB.72.115401 / Physical Review B / Self-learning kinetic Monte Carlo method: application to Cu(111) by Trushin (2005)
Ulissi, Z., Prasad, V., Vlachos, D.G., accepted for publication. Effect of multiscale model uncertainty on catalyst design. Journal of Catalysis.
10.1021/cr9001808 / Chemical Reviews / Reactivity theory of transition-metal surfaces: a Bronsted–Evans–Polanyi linear activation energy-eree-energy analysis by van Santen (2010)
10.1002/aic.690431115 / AIChE Journal / Multiscale integration hybrid algorithms for homogeneous–heterogeneous reactors by Vlachos (1997)
10.1016/S0065-2377(05)30001-9 / Advances in Chemical Engineering / A review of multiscale analysis: examples from systems biology, materials engineering, and other fluid-surface interacting systems by Vlachos (2005)
10.1016/j.compchemeng.2006.05.033 / Computers & Chemical Engineering / Hierarchical multiscale model-based design of experiments, catalysts, and reactors for fuel processing by Vlachos (2006)
10.1016/j.ces.2009.09.019 / Chemical Engineering Science / The roles of catalysis and reaction engineering in overcoming the energy and the environment crisis by Vlachos (2010)
10.1103/PhysRevLett.78.3908 / Physical Review Letters / Hyperdynamics: accelerated molecular dynamics of infrequent events by Voter (1997)
10.1063/1.473503 / Journal of Chemical Physics / A method for accelerating the molecular dynamics simulation of infrequent events by Voter (1997)
{'issue': '5', 'key': '10.1016/j.ces.2011.05.050_bib185', 'first-page': '779', 'article-title': 'Microkinetic analysis of water gas shift reaction over Cu(110), Cu(111) surfaces and Monte Carlo simulation of its mechanism', 'volume': '19', 'author': 'Wang', 'year': '1998', 'journal-title': 'Chemical Journal of Chinese Universities'} / Chemical Journal of Chinese Universities / Microkinetic analysis of water gas shift reaction over Cu(110), Cu(111) surfaces and Monte Carlo simulation of its mechanism by Wang (1998)
10.1016/j.jcat.2006.07.034 / Journal of Catalysis / A systematic theoretical study of water dissociation on clean and oxygen-preadsorbed transition metals by Wang (2006)
10.1021/jp9728262 / Journal of Physical Chemistry A / Computational study on the thermochemistry of cyclopentadiene derivatives and kinetics of cyclopentadienone thermal decomposition by Wang (1998)
10.1063/1.3512644 / Journal of Chemical Physics / Understanding mixing of Ni and Pt in the Ni/Pt(111) bimetallic catalyst via molecular simulation and experiments by Wang (2010)
Wang, H., Chen, Y., Vlachos, D.G., submitted for publication. On the structure sensitivity of catalytic reactions.
10.1021/ja801648h / Journal of the American Chemical Society / Comprehensive mechanism and structure-sensitivity of ethanol oxidation on platinum: new transition-state searching method for resolving the complex reaction network by Wang (2008)
10.1016/j.jcat.2004.02.032 / Journal of Catalysis / Isotopic and kinetic assessment of the mechanism of reactions of CH4 with CO2 or H2O to form synthesis gas and carbon on nickel catalysts by Wei (2004)
10.1002/aic.690350109 / AIChE Journal / Methane steam reforming, methanation and water–gas shift. 1. Intrinsic kinetics by Xu (1989)
10.1063/1.473203 / Journal of Chemical Physics / Calorimetric heats for CO and oxygen adsorption and for the catalytic CO oxidation reaction on Pt(111) by Yeo (1997)
10.1016/0167-5729(94)90009-4 / Surface Science Reports / Kinetic phase-transitions in simple reactions on solid-surfaces by Zhdanov (1994)
10.1016/S0039-6028(97)01078-9 / Surface Science / Monte Carlo simulation of the kinetics of rapid reactions on nanometer catalyst particles by Zhdanov (1998)
{'issue': '2–4', 'key': '10.1016/j.ces.2011.05.050_bib196', 'first-page': '29', 'article-title': 'Simulations of the reaction kinetics on nanometer supported catalyst particles', 'volume': '39', 'author': 'Zhdanov', 'year': '2000', 'journal-title': 'Surface Science Reports'} / Surface Science Reports / Simulations of the reaction kinetics on nanometer supported catalyst particles by Zhdanov (2000)
{'issue': '7–8', 'key': '10.1016/j.ces.2011.05.050_bib197', 'first-page': '233', 'article-title': 'Monte Carlo simulations of oscillations, chaos and pattern formation in heterogeneous catalytic reactions', 'volume': '45', 'author': 'Zhdanov', 'year': '2002', 'journal-title': 'Surface Science Reports'} / Surface Science Reports / Monte Carlo simulations of oscillations, chaos and pattern formation in heterogeneous catalytic reactions by Zhdanov (2002)
10.1103/PhysRevE.67.042601 / Physical Review E / Electrochemical reactions on catalyst particles with three-phase boundaries by Zhdanov (2003)
10.1103/PhysRevLett.56.2553 / Physical Review Letters / Kinetic phase transitions in an irreversible surface-reaction model by Ziff (1986)

Dates

Type	When
Created	14 years, 1 month ago (June 25, 2011, 1:40 p.m.)
Deposited	3 years, 8 months ago (Nov. 26, 2021, 9:01 a.m.)
Indexed	8 hours, 4 minutes ago (Aug. 21, 2025, 2:05 p.m.)
Issued	13 years, 10 months ago (Oct. 1, 2011)
Published	13 years, 10 months ago (Oct. 1, 2011)
Published Print	13 years, 10 months ago (Oct. 1, 2011)

Funders 0

None

BibTeX

@article{Salciccioli_2011, title={A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior}, volume={66}, ISSN={0009-2509}, url={http://dx.doi.org/10.1016/j.ces.2011.05.050}, DOI={10.1016/j.ces.2011.05.050}, number={19}, journal={Chemical Engineering Science}, publisher={Elsevier BV}, author={Salciccioli, M. and Stamatakis, M. and Caratzoulas, S. and Vlachos, D.G.}, year={2011}, month=oct, pages={4319–4355} }

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      "article-title": "The Monte Carlo simulation method: a powerful tool for the study of reaction processes",
      "volume": "3",
      "author": "Albano",
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      "DOI": "10.1016/S0021-9517(03)00090-3",
      "article-title": "DFT studies for cleavage of C\u2013C and C\u2013O bonds in surface species derived from ethanol on Pt(111)",
      "volume": "218",
      "author": "Alcal\u00e1",
      "year": "2003",
      "journal-title": "Journal of Catalysis"
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    {
      "issue": "1\u20132",
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      "first-page": "L80",
      "DOI": "10.1016/0039-6028(89)90032-0",
      "article-title": "Monte-Carlo simulations of carbon-monoxide oxidation on Pt catalysts",
      "volume": "208",
      "author": "Araya",
      "year": "1989",
      "journal-title": "Surface Science"
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    {
      "issue": "2",
      "key": "10.1016/j.ces.2011.05.050_bib6",
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      "first-page": "155",
      "DOI": "10.1080/01442350050020879",
      "article-title": "Theory and simulation of jump dynamics, diffusion and phase equilibrium in nanopores",
      "volume": "19",
      "author": "Auerbach",
      "year": "2000",
      "journal-title": "International Reviews in Physical Chemistry"
    },
    {
      "issue": "16",
      "key": "10.1016/j.ces.2011.05.050_bib7",
      "doi-asserted-by": "crossref",
      "first-page": "7650",
      "DOI": "10.1063/1.478676",
      "article-title": "Gaussian-3 theory using density functional geometries and zero-point energies",
      "volume": "110",
      "author": "Baboul",
      "year": "1999",
      "journal-title": "Journal of Chemical Physics"
    },
    {
      "issue": "2",
      "key": "10.1016/j.ces.2011.05.050_bib8",
      "doi-asserted-by": "crossref",
      "first-page": "391",
      "DOI": "10.1214/aoap/1029962748",
      "article-title": "Adaptive importance sampling on discrete Markov chains",
      "volume": "9",
      "author": "Baggerly",
      "year": "1999",
      "journal-title": "Annals of Applied Probability"
    },
    {
      "issue": "3",
      "key": "10.1016/j.ces.2011.05.050_bib9",
      "doi-asserted-by": "crossref",
      "first-page": "546",
      "DOI": "10.1063/1.1744539",
      "article-title": "Additivity rules for the estimation of molecular properties\u2014thermodynamic properties",
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      "author": "Benson",
      "year": "1958",
      "journal-title": "Journal of Chemical Physics"
    },
    {
      "issue": "3",
      "key": "10.1016/j.ces.2011.05.050_bib10",
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      "first-page": "279",
      "DOI": "10.1021/cr60259a002",
      "article-title": "Additivity rules for estimation of thermochemical properties",
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      "author": "Benson",
      "year": "1969",
      "journal-title": "Chemical Reviews"
    },
    {
      "year": "1976",
      "series-title": "Thermochemical Kinetics",
      "author": "Benson",
      "key": "10.1016/j.ces.2011.05.050_bib11"
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      "issue": "12",
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      "first-page": "4898",
      "DOI": "10.1021/jp806527q",
      "article-title": "Computational investigation of thermochemistry and kinetics of steam methane reforming on Ni(111) under realistic conditions",
      "volume": "113",
      "author": "Blaylock",
      "year": "2009",
      "journal-title": "Journal of Physical Chemistry C"
    },
    {
      "issue": "1",
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      "DOI": "10.1016/j.jcat.2004.02.034",
      "article-title": "The Bronsted\u2013Evans\u2013Polanyi relation and the volcano curve in heterogeneous catalysis",
      "volume": "224",
      "author": "Bligaard",
      "year": "2004",
      "journal-title": "Journal of Catalysis"
    },
    {
      "issue": "1",
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      "first-page": "10",
      "DOI": "10.1016/0021-9991(75)90060-1",
      "article-title": "A new algorithm for Monte-Carlo simulation of ising spin systems",
      "volume": "17",
      "author": "Bortz",
      "year": "1975",
      "journal-title": "Journal of Computational Physics"
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      "key": "10.1016/j.ces.2011.05.050_bib14",
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      "first-page": "23",
      "DOI": "10.1016/S0926-860X(00)00648-7",
      "article-title": "Applications of molecular modeling in heterogeneous catalysis research",
      "volume": "200",
      "author": "Broadbelt",
      "year": "2000",
      "journal-title": "Applied Catalysis A: General"
    },
    {
      "issue": "3",
      "key": "10.1016/j.ces.2011.05.050_bib15",
      "doi-asserted-by": "crossref",
      "first-page": "231",
      "DOI": "10.1021/cr60019a001",
      "article-title": "Acid and basic catalysis",
      "volume": "5",
      "author": "Br\u00f8nsted",
      "year": "1928",
      "journal-title": "Chemical Reviews"
    },
    {
      "issue": "2",
      "key": "10.1016/j.ces.2011.05.050_bib16",
      "doi-asserted-by": "crossref",
      "first-page": "797",
      "DOI": "10.1021/cr9700890",
      "article-title": "Femtomole adsorption calorimetry on single-crystal surfaces",
      "volume": "98",
      "author": "Brown",
      "year": "1998",
      "journal-title": "Chemical Reviews"
    },
    {
      "key": "10.1016/j.ces.2011.05.050_bib17",
      "series-title": "NIST Standard Reference Database Number 69",
      "article-title": "\"\"Thermochemical data\" in NIST chemistry webbook\"",
      "author": "Burgess",
      "year": "2009"
    },
    {
      "issue": "2",
      "key": "10.1016/j.ces.2011.05.050_bib18",
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      "first-page": "596",
      "DOI": "10.1021/ja0561136",
      "article-title": "On the role of tetramethylammonium cation and effects of solvent dynamics on the stability of the cage-like silicates Si6O156 \u2013 and Si8O208 \u2013 in aqueous solution. A molecular dynamics study",
      "volume": "128",
      "author": "Caratzoulas",
      "year": "2006",
      "journal-title": "Journal of the American Chemical Society"
    },
    {
      "issue": "5",
      "key": "10.1016/j.ces.2011.05.050_bib19",
      "doi-asserted-by": "crossref",
      "first-page": "664",
      "DOI": "10.1016/j.carres.2011.01.029",
      "article-title": "Converting fructose to 5-hydroxymethyl-furfural: a quantum mechanics/molecular mechanics study of the mechanism and energetics",
      "volume": "346",
      "author": "Caratzoulas",
      "year": "2011",
      "journal-title": "Carbohydrate Research"
    },
    {
      "issue": "6",
      "key": "10.1016/j.ces.2011.05.050_bib20",
      "doi-asserted-by": "crossref",
      "first-page": "781",
      "DOI": "10.1039/jm9940400781",
      "article-title": "Computer modeling as a technique in materials chemistry",
      "volume": "4",
      "author": "Catlow",
      "year": "1994",
      "journal-title": "Journal of Materials Chemistry"
    },
    {
      "issue": "2",
      "key": "10.1016/j.ces.2011.05.050_bib21",
      "doi-asserted-by": "crossref",
      "first-page": "253",
      "DOI": "10.1007/s10820-006-9042-9",
      "article-title": "An overview of spatial microscopic and accelerated kinetic Monte Carlo methods",
      "volume": "14",
      "author": "Chatterjee",
      "year": "2007",
      "journal-title": "Journal of Computer-Aided Materials Design"
    },
    {
      "issue": "5",
      "key": "10.1016/j.ces.2011.05.050_bib22",
      "doi-asserted-by": "crossref",
      "first-page": "201",
      "DOI": "10.1016/j.surfrep.2008.02.001",
      "article-title": "Monolayer bimetallic surfaces: experimental and theoretical studies of trends in electronic and chemical properties",
      "volume": "63",
      "author": "Chen",
      "year": "2008",
      "journal-title": "Surface Science Reports"
    },
    {
      "issue": "11",
      "key": "10.1016/j.ces.2011.05.050_bib23",
      "doi-asserted-by": "crossref",
      "first-page": "4973",
      "DOI": "10.1021/jp909163z",
      "article-title": "Hydrogenation of ethylene and dehydrogenation and hydrogenolysis of ethane on Pt(111) and Pt(211): a density functional theory study",
      "volume": "114",
      "author": "Chen",
      "year": "2010",
      "journal-title": "Journal of Physical Chemistry C"
    },
    {
      "key": "10.1016/j.ces.2011.05.050_bib24",
      "unstructured": "Chen, Y., Salciccioli, M., Vlachos, D.G., submitted for publication. An efficient reaction pathway search method applied to the conversion of biomass derivatives on platinum."
    },
    {
      "issue": "5",
      "key": "10.1016/j.ces.2011.05.050_bib25",
      "doi-asserted-by": "crossref",
      "first-page": "1308",
      "DOI": "10.1021/jp711191j",
      "article-title": "Bronsted\u2013Evans\u2013Polanyi relation of multistep reactions and volcano curve in heterogeneous catalysis",
      "volume": "112",
      "author": "Cheng",
      "year": "2008",
      "journal-title": "Journal of Physical Chemistry C"
    },
    {
      "issue": "36",
      "key": "10.1016/j.ces.2011.05.050_bib26",
      "doi-asserted-by": "crossref",
      "first-page": "13054",
      "DOI": "10.1021/ja903013x",
      "article-title": "Mechanism of ethanol synthesis from syngas on Rh(111)",
      "volume": "131",
      "author": "Choi",
      "year": "2009",
      "journal-title": "Journal of the American Chemical Society"
    },
    {
      "issue": "3",
      "key": "10.1016/j.ces.2011.05.050_bib27",
      "doi-asserted-by": "crossref",
      "first-page": "514",
      "DOI": "10.1002/aic.690470302",
      "article-title": "Control of nonlinear distributed process systems: recent developments and challenges: perspective",
      "volume": "47",
      "author": "Christofides",
      "year": "2001",
      "journal-title": "AIChE Journal"
    },
    {
      "key": "10.1016/j.ces.2011.05.050_bib28",
      "doi-asserted-by": "crossref",
      "unstructured": "Coltrin, M.E., Kee, R.J., Rupley, F.M., 1991. Surface chemkin (version 4.0): a FORTRAN package for analyzing heterogeneous chemical kinetics at a solid-surface-gas phase interface. Sandia National Laboratories Report no. SAND90-8003B, Livermore, CA.",
      "DOI": "10.2172/6128661"
    },
    {
      "key": "10.1016/j.ces.2011.05.050_bib29",
      "doi-asserted-by": "crossref",
      "first-page": "3455",
      "DOI": "10.1016/S0009-2509(98)00473-4",
      "article-title": "Dynamic Monte-Carlo and mean-field study of the effect of strong adsorption sites on self-diffusion in zeolites",
      "volume": "54",
      "author": "Coppens",
      "year": "1999",
      "journal-title": "Chemical Engineering Science"
    },
    {
      "issue": "8",
      "key": "10.1016/j.ces.2011.05.050_bib30",
      "doi-asserted-by": "crossref",
      "DOI": "10.1063/1.2436888",
      "article-title": "Gaussian-4 theory",
      "volume": "126",
      "author": "Curtiss",
      "year": "2007",
      "journal-title": "Journal of Chemical Physics"
    },
    {
      "issue": "1\u20132",
      "key": "10.1016/j.ces.2011.05.050_bib31",
      "doi-asserted-by": "crossref",
      "first-page": "171",
      "DOI": "10.1016/j.apcatb.2004.04.027",
      "article-title": "A review of catalytic issues and process conditions for renewable hydrogen and alkanes by aqueous-phase reforming of oxygenated hydrocarbons over supported metal catalysts",
      "volume": "56",
      "author": "Davda",
      "year": "2005",
      "journal-title": "Applied Catalysis B-Environmental"
    },
    {
      "issue": "12",
      "key": "10.1016/j.ces.2011.05.050_bib32",
      "doi-asserted-by": "crossref",
      "first-page": "6443",
      "DOI": "10.1103/PhysRevB.29.6443",
      "article-title": "Embedded-atom method: derivation and application to impurities, surfaces, and other defects in metals",
      "volume": "29",
      "author": "Daw",
      "year": "1984",
      "journal-title": "Physical Review B"
    },
    {
      "issue": "5",
      "key": "10.1016/j.ces.2011.05.050_bib33",
      "doi-asserted-by": "crossref",
      "first-page": "1964",
      "DOI": "10.1063/1.475562",
      "article-title": "Transition path sampling and the calculation of rate constants",
      "volume": "108",
      "author": "Dellago",
      "year": "1998",
      "journal-title": "Journal of Chemical Physics"
    },
    {
      "issue": "2",
      "key": "10.1016/j.ces.2011.05.050_bib34",
      "doi-asserted-by": "crossref",
      "first-page": "221",
      "DOI": "10.1615/IntJMultCompEng.v2.i2.40",
      "article-title": "From density functional theory to microchemical device homogenization: model prediction of hydrogen production for portable fuel cells",
      "volume": "2",
      "author": "Deshmukh",
      "year": "2004",
      "journal-title": "International Journal on Multiscale Computational Engineering"
    },
    {
      "issue": "5",
      "key": "10.1016/j.ces.2011.05.050_bib35",
      "doi-asserted-by": "crossref",
      "first-page": "4246",
      "DOI": "10.1103/PhysRevA.34.4246",
      "article-title": "Kinetic phase-transitions in a surface-reaction model\u2014mean-field theory",
      "volume": "34",
      "author": "Dickman",
      "year": "1986",
      "journal-title": "Physical Review A"
    },
    {
      "issue": "2",
      "key": "10.1016/j.ces.2011.05.050_bib36",
      "doi-asserted-by": "crossref",
      "first-page": "522",
      "DOI": "10.1021/ie000310q",
      "article-title": "Generic Monte Carlo tool for kinetic modeling",
      "volume": "40",
      "author": "Dooling",
      "year": "2001",
      "journal-title": "Industrial & Engineering Chemistry Research"
    },
    {
      "issue": "1",
      "key": "10.1016/j.ces.2011.05.050_bib37",
      "doi-asserted-by": "crossref",
      "first-page": "226",
      "DOI": "10.1002/aic.10021",
      "article-title": "Coupled mesoscale\u2013continuum simulations of copper electrodeposition in a trench",
      "volume": "50",
      "author": "Drews",
      "year": "2004",
      "journal-title": "AIChE Journal"
    },
    {
      "year": "1993",
      "series-title": "The Microkinetics of Heterogeneous Catalysis",
      "author": "Dumesic",
      "key": "10.1016/j.ces.2011.05.050_bib38"
    },
    {
      "issue": "2\u20133",
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      "first-page": "L307",
      "DOI": "10.1016/0039-6028(86)90598-4",
      "article-title": "On surface-reaction kinetics in the presence of islands",
      "volume": "169",
      "author": "Dumont",
      "year": "1986",
      "journal-title": "Surface Science"
    },
    {
      "issue": "4",
      "key": "10.1016/j.ces.2011.05.050_bib40",
      "doi-asserted-by": "crossref",
      "first-page": "373",
      "DOI": "10.1021/jp961302j",
      "article-title": "Study of the CH3CHOH radical with ultraviolet photoelectron spectroscopy",
      "volume": "101",
      "author": "Dyke",
      "year": "1997",
      "journal-title": "Journal of Physical Chemistry A"
    },
    {
      "issue": "9",
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      "first-page": "092101",
      "DOI": "10.1103/PhysRevB.67.092101",
      "article-title": "Heterogeneous multiscale method: a general methodology for multiscale modeling",
      "volume": "67",
      "author": "E",
      "year": "2003",
      "journal-title": "Physical Review B"
    },
    {
      "issue": "5039",
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      "first-page": "1750",
      "DOI": "10.1126/science.254.5039.1750",
      "article-title": "Oscillatory kinetics and spatiotemporal self-organization in reactions at solid surfaces",
      "volume": "254",
      "author": "Ertl",
      "year": "1991",
      "journal-title": "Science"
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    {
      "issue": "11",
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      "first-page": "2514",
      "DOI": "10.1021/la00059a020",
      "article-title": "Kinetic phase-transitions in catalytic reaction models",
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      "author": "Evans",
      "year": "1991",
      "journal-title": "Langmuir"
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    {
      "issue": "3",
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      "first-page": "401",
      "DOI": "10.1016/0039-6028(91)90042-Q",
      "article-title": "Catalytic reaction-kinetics near a 1st-order poisoning transition",
      "volume": "245",
      "author": "Evans",
      "year": "1991",
      "journal-title": "Surface Science"
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      "first-page": "833",
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      "article-title": "Characterizing kinetics near a 1st-order catalytic poisoning transition",
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      "author": "Evans",
      "year": "1991",
      "journal-title": "Physical Review Letters"
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      "issue": "2",
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      "doi-asserted-by": "crossref",
      "first-page": "1333",
      "DOI": "10.1039/tf9363201333",
      "article-title": "Further considerations on the thermodynamics of chemical equilibria and reaction rates",
      "volume": "32",
      "author": "Evans",
      "year": "1936",
      "journal-title": "Transactions of the Faraday Society"
    },
    {
      "issue": "26",
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      "doi-asserted-by": "crossref",
      "first-page": "4835",
      "DOI": "10.1002/anie.200801479",
      "article-title": "Trends in the catalytic CO oxidation activity of nanoparticles",
      "volume": "47",
      "author": "Falsig",
      "year": "2008",
      "journal-title": "Angewandte Chemie-International Edition"
    },
    {
      "issue": "25",
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      "first-page": "4683",
      "DOI": "10.1002/anie.200705739",
      "article-title": "Scaling relationships for adsorption energies on transition metal oxide, sulfide, and nitride surfaces",
      "volume": "47",
      "author": "Fernandez",
      "year": "2008",
      "journal-title": "Angewandte Chemie-International Edition"
    },
    {
      "issue": "40",
      "key": "10.1016/j.ces.2011.05.050_bib49",
      "doi-asserted-by": "crossref",
      "first-page": "14381",
      "DOI": "10.1021/ja904010u",
      "article-title": "Structure sensitivity of methanol electrooxidation on transition metals",
      "volume": "131",
      "author": "Ferrin",
      "year": "2009",
      "journal-title": "Journal of the American Chemical Society"
    },
    {
      "issue": "16",
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      "doi-asserted-by": "crossref",
      "first-page": "5809",
      "DOI": "10.1021/ja8099322",
      "article-title": "Modeling ethanol decomposition on transition metals: a combined application of scaling and Bronsted\u2013Evans\u2013Polanyi relations",
      "volume": "131",
      "author": "Ferrin",
      "year": "2009",
      "journal-title": "Journal of the American Chemical Society"
    },
    {
      "issue": "14",
      "key": "10.1016/j.ces.2011.05.050_bib51",
      "doi-asserted-by": "crossref",
      "first-page": "1527",
      "DOI": "10.1103/PhysRevLett.63.1527",
      "article-title": "Noise-induced bistability in a Monte-Carlo surface-reaction model",
      "volume": "63",
      "author": "Fichthorn",
      "year": "1989",
      "journal-title": "Physical Review Letters"
    },
    {
      "issue": "12",
      "key": "10.1016/j.ces.2011.05.050_bib52",
      "doi-asserted-by": "crossref",
      "first-page": "7983",
      "DOI": "10.1103/PhysRevB.33.7983",
      "article-title": "Embedded-atom-method functions for the Fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys",
      "volume": "33",
      "author": "Foiles",
      "year": "1986",
      "journal-title": "Physical Review B"
    },
    {
      "year": "2002",
      "series-title": "Understanding Molecular Simulation: From Algorithms to Applications",
      "author": "Frenkel",
      "key": "10.1016/j.ces.2011.05.050_bib53"
    },
    {
      "issue": "3",
      "key": "10.1016/j.ces.2011.05.050_bib54",
      "first-page": "440",
      "article-title": "Monte Carlo simulation of CO desorption from Fe(100)",
      "volume": "20",
      "author": "Fu",
      "year": "1999",
      "journal-title": "Chemical Journal of Chinese Universities"
    },
    {
      "issue": "1",
      "key": "10.1016/j.ces.2011.05.050_bib55",
      "doi-asserted-by": "crossref",
      "first-page": "13",
      "DOI": "10.1088/0953-8984/18/1/002",
      "article-title": "Ab initio density-functional study of NO on close-packed transition and noble metal surfaces: I. Molecular adsorption",
      "volume": "18",
      "author": "Gajdos",
      "year": "2006",
      "journal-title": "Journal of Physics-Condensed Matter"
    },
    {
      "issue": "2",
      "key": "10.1016/j.ces.2011.05.050_bib56",
      "doi-asserted-by": "crossref",
      "first-page": "92",
      "DOI": "10.1016/j.jcat.2010.04.018",
      "article-title": "Interplay between carbon monoxide, hydrides, and carbides in selective alkyne hydrogenation on palladium",
      "volume": "273",
      "author": "Garcia-Mota",
      "year": "2010",
      "journal-title": "Journal of Catalysis"
    },
    {
      "issue": "3\u20134",
      "key": "10.1016/j.ces.2011.05.050_bib57",
      "doi-asserted-by": "crossref",
      "first-page": "190",
      "DOI": "10.1016/j.physleta.2003.07.004",
      "article-title": "The gap-tooth method in particle simulations",
      "volume": "316",
      "author": "Gear",
      "year": "2003",
      "journal-title": "Physics Letters A"
    },
    {
      "issue": "11",
      "key": "10.1016/j.ces.2011.05.050_bib58",
      "doi-asserted-by": "crossref",
      "first-page": "1450",
      "DOI": "10.1002/cctc.201000146",
      "article-title": "DFT-Based coverage-dependent model of Pt-catalyzed NO oxidation",
      "volume": "2",
      "author": "Getman",
      "year": "2010",
      "journal-title": "ChemCatChem"
    },
    {
      "issue": "22\u201323",
      "key": "10.1016/j.ces.2011.05.050_bib59",
      "doi-asserted-by": "crossref",
      "first-page": "4679",
      "DOI": "10.1016/j.ces.2004.09.038",
      "article-title": "Molecular-level descriptions of surface chemistry in kinetic models using density functional theory",
      "volume": "59",
      "author": "Gokhale",
      "year": "2004",
      "journal-title": "Chemical Engineering Science"
    },
    {
      "issue": "12",
      "key": "10.1016/j.ces.2011.05.050_bib60",
      "doi-asserted-by": "crossref",
      "first-page": "4608",
      "DOI": "10.1021/jp7099702",
      "article-title": "Mechanism of the water gas shift reaction on Pt: first principles, experiments, and microkinetic modeling",
      "volume": "112",
      "author": "Grabow",
      "year": "2008",
      "journal-title": "Journal of Physical Chemistry C"
    },
    {
      "issue": "1\u20133",
      "key": "10.1016/j.ces.2011.05.050_bib61",
      "doi-asserted-by": "crossref",
      "first-page": "291",
      "DOI": "10.1016/S1385-8947(00)00350-8",
      "article-title": "Monte Carlo simulations of the effect of crystallite size on the activity of a supported catalyst",
      "volume": "82",
      "author": "Gracia",
      "year": "2001",
      "journal-title": "Chemical Engineering Journal"
    },
    {
      "issue": "22\u201323",
      "key": "10.1016/j.ces.2011.05.050_bib62",
      "doi-asserted-by": "crossref",
      "first-page": "4723",
      "DOI": "10.1016/j.ces.2004.09.035",
      "article-title": "Non-isothermal dynamic Monte Carlo simulations of CO oxidation on Pt supported catalysts",
      "volume": "59",
      "author": "Gracia",
      "year": "2004",
      "journal-title": "Chemical Engineering Science"
    },
    {
      "issue": "11",
      "key": "10.1016/j.ces.2011.05.050_bib63",
      "doi-asserted-by": "crossref",
      "first-page": "810",
      "DOI": "10.1038/nmat1223",
      "article-title": "Alloy catalysts designed from first principles",
      "volume": "3",
      "author": "Greeley",
      "year": "2004",
      "journal-title": "Nature Materials"
    },
    {
      "issue": "12",
      "key": "10.1016/j.ces.2011.05.050_bib64",
      "doi-asserted-by": "crossref",
      "first-page": "3910",
      "DOI": "10.1021/ja037700z",
      "article-title": "Competitive paths for methanol decomposition on Pt(111)",
      "volume": "126",
      "author": "Greeley",
      "year": "2004",
      "journal-title": "Journal of the American Chemical Society"
    },
    {
      "issue": "2\u20133",
      "key": "10.1016/j.ces.2011.05.050_bib65",
      "doi-asserted-by": "crossref",
      "first-page": "410",
      "DOI": "10.1016/S0039-6028(99)00873-0",
      "article-title": "Predicting lateral surface interactions through density functional theory: application to oxygen on Rh(100)",
      "volume": "441",
      "author": "Hansen",
      "year": "1999",
      "journal-title": "Surface Science"
    },
    {
      "issue": "38",
      "key": "10.1016/j.ces.2011.05.050_bib66",
      "doi-asserted-by": "crossref",
      "first-page": "9218",
      "DOI": "10.1021/jp0103427",
      "article-title": "First-principles based kinetic simulations of acetic acid temperature programmed reaction on Pd(111)",
      "volume": "105",
      "author": "Hansen",
      "year": "2001",
      "journal-title": "Journal of Physical Chemistry B"
    },
    {
      "issue": "15\u201316",
      "key": "10.1016/j.ces.2011.05.050_bib67",
      "doi-asserted-by": "crossref",
      "first-page": "3411",
      "DOI": "10.1016/S0009-2509(98)00489-8",
      "article-title": "Modeling surface kinetics with first-principles-based molecular simulation",
      "volume": "54",
      "author": "Hansen",
      "year": "1999",
      "journal-title": "Chemical Engineering Science"
    },
    {
      "issue": "2",
      "key": "10.1016/j.ces.2011.05.050_bib68",
      "doi-asserted-by": "crossref",
      "first-page": "241",
      "DOI": "10.1006/jcat.2000.3018",
      "article-title": "First-principles-based Monte Carlo simulation of ethylene hydrogenation kinetics on Pd",
      "volume": "196",
      "author": "Hansen",
      "year": "2000",
      "journal-title": "Journal of Catalysis"
    },
    {
      "issue": "2\u20133",
      "key": "10.1016/j.ces.2011.05.050_bib69",
      "doi-asserted-by": "crossref",
      "first-page": "91",
      "DOI": "10.1016/S0039-6028(00)00598-7",
      "article-title": "First-principles-based Monte Carlo methodology applied to O/Rh(100)",
      "volume": "464",
      "author": "Hansen",
      "year": "2000",
      "journal-title": "Surface Science"
    },
    {
      "issue": "8",
      "key": "10.1016/j.ces.2011.05.050_bib70",
      "doi-asserted-by": "crossref",
      "first-page": "2472",
      "DOI": "10.1016/j.ces.2009.12.028",
      "article-title": "Reactor simulation of benzene ethylation and ethane dehydrogenation catalyzed by ZSM-5: a multiscale approach",
      "volume": "65",
      "author": "Hansen",
      "year": "2010",
      "journal-title": "Chemical Engineering Science"
    },
    {
      "issue": "6",
      "key": "10.1016/j.ces.2011.05.050_bib71",
      "doi-asserted-by": "crossref",
      "first-page": "484",
      "DOI": "10.1038/nchem.626",
      "article-title": "Using first principles to predict bimetallic catalysts for the ammonia decomposition reaction",
      "volume": "2",
      "author": "Hansgen",
      "year": "2010",
      "journal-title": "Nature Chemistry"
    },
    {
      "key": "10.1016/j.ces.2011.05.050_bib72",
      "unstructured": "Hansgen, D.A., 2011. Rational Catalyst Design of the Ammonia Decomposition Reaction. Ph.D. Thesis, University of Delaware, Newark."
    },
    {
      "key": "10.1016/j.ces.2011.05.050_bib73",
      "doi-asserted-by": "crossref",
      "unstructured": "Hauptmann, W., Votsmeier, M., Vogel, H., Vlachos, D.G., 2011. Modeling the simultaneous oxidation of CO and H2 on Pt-promoting effect of H2 on the CO-light-off. Applied Catalysis A-General 397 (1-2), 174\u2013182.",
      "DOI": "10.1016/j.apcata.2011.02.031"
    },
    {
      "issue": "7",
      "key": "10.1016/j.ces.2011.05.050_bib74",
      "doi-asserted-by": "crossref",
      "first-page": "1164",
      "DOI": "10.1002/aic.690390708",
      "article-title": "Steps in CH4 oxidation on Pt and Rh surfaces: high temperature reactor simulations",
      "volume": "39",
      "author": "Hickman",
      "year": "1993",
      "journal-title": "AIChE Journal"
    },
    {
      "year": "2001",
      "series-title": "Chemical Kinetics and Reaction Dynamics",
      "author": "Houston",
      "key": "10.1016/j.ces.2011.05.050_bib75"
    },
    {
      "key": "10.1016/j.ces.2011.05.050_bib76",
      "doi-asserted-by": "crossref",
      "first-page": "4",
      "DOI": "10.1103/PhysRevB.82.045414",
      "article-title": "Simple model explaining and predicting coverage-dependent atomic adsorption energies on transition metal surfaces",
      "volume": "82",
      "author": "\u0130no\u011flu",
      "year": "2010",
      "journal-title": "Physical Review B"
    },
    {
      "issue": "34",
      "key": "10.1016/j.ces.2011.05.050_bib77",
      "doi-asserted-by": "crossref",
      "first-page": "8404",
      "DOI": "10.1021/ja010963d",
      "article-title": "Catalyst design by interpolation in the periodic table: bimetallic ammonia synthesis catalysts",
      "volume": "123",
      "author": "Jacobsen",
      "year": "2001",
      "journal-title": "Journal of the American Chemical Society"
    },
    {
      "issue": "14",
      "key": "10.1016/j.ces.2011.05.050_bib78",
      "doi-asserted-by": "crossref",
      "first-page": "2690",
      "DOI": "10.1103/PhysRevLett.78.2690",
      "article-title": "Nonequilibrium equality for free energy differences",
      "volume": "78",
      "author": "Jarzynski",
      "year": "1997",
      "journal-title": "Physical Review Letters"
    },
    {
      "issue": "4",
      "key": "10.1016/j.ces.2011.05.050_bib79",
      "doi-asserted-by": "crossref",
      "first-page": "1969",
      "DOI": "10.1103/PhysRevA.42.1969",
      "article-title": "Kinetic phase-transitions in a surface-reaction model with diffusion \u2013 computer-simulations and mean-field theory",
      "volume": "42",
      "author": "Jensen",
      "year": "1990",
      "journal-title": "Physical Review A"
    },
    {
      "issue": "6",
      "key": "10.1016/j.ces.2011.05.050_bib80",
      "doi-asserted-by": "crossref",
      "first-page": "3411",
      "DOI": "10.1103/PhysRevA.41.3411",
      "article-title": "Critical exponents for an irreversible surface-reaction model",
      "volume": "41",
      "author": "Jensen",
      "year": "1990",
      "journal-title": "Physcal Review A"
    },
    {
      "key": "10.1016/j.ces.2011.05.050_bib81",
      "doi-asserted-by": "crossref",
      "first-page": "6",
      "DOI": "10.1088/0953-8984/20/6/064239",
      "article-title": "Using scaling relations to understand trends in the catalytic activity of transition metals",
      "volume": "20",
      "author": "Jones",
      "year": "2008",
      "journal-title": "Journal of Physics-Condensed Matter"
    },
    {
      "issue": "1",
      "key": "10.1016/j.ces.2011.05.050_bib82",
      "doi-asserted-by": "crossref",
      "first-page": "147",
      "DOI": "10.1016/j.jcat.2008.08.003",
      "article-title": "First principles calculations and experimental insight into methane steam reforming over transition metal catalysts",
      "volume": "259",
      "author": "Jones",
      "year": "2008",
      "journal-title": "Journal of Catalysis"
    },
    {
      "issue": "1",
      "key": "10.1016/j.ces.2011.05.050_bib83",
      "doi-asserted-by": "crossref",
      "first-page": "17",
      "DOI": "10.1007/s11244-006-0001-1",
      "article-title": "Prediction of experimental methanol decomposition rates on platinum from first principles",
      "volume": "37",
      "author": "Kandoi",
      "year": "2006",
      "journal-title": "Topics in Catalysis"
    },
    {
      "issue": "8",
      "key": "10.1016/j.ces.2011.05.050_bib84",
      "doi-asserted-by": "crossref",
      "DOI": "10.1088/0953-8984/21/8/084213",
      "article-title": "Off-lattice self-learning kinetic Monte Carlo: application to 2D cluster diffusion on the fcc(111) surface",
      "volume": "21",
      "author": "Kara",
      "year": "2009",
      "journal-title": "Journal of Physics-Condensed Matter"
    },
    {
      "issue": "34",
      "key": "10.1016/j.ces.2011.05.050_bib85",
      "doi-asserted-by": "crossref",
      "first-page": "12230",
      "DOI": "10.1021/ja902587k",
      "article-title": "Correlating particle size and shape of supported Ru/gamma-Al2O3 catalysts with NH3 decomposition activity",
      "volume": "131",
      "author": "Karim",
      "year": "2009",
      "journal-title": "Journal of the American Chemical Society"
    },
    {
      "key": "10.1016/j.ces.2011.05.050_bib86",
      "unstructured": "Kee, R.J., Rupley, F.M., Miller, J.A., 1991a. Chemkin-II: a FORTRAN chemical kinetics package for the analysis of gas phase chemical kinetics. Sandia National Laboratories Report, SAND89-8009, Livermore, CA."
    },
    {
      "key": "10.1016/j.ces.2011.05.050_bib87",
      "doi-asserted-by": "crossref",
      "unstructured": "Kee, R.J., Rupley, F.M., Miller, J.A., 1991b. The CHEMKIN thermodynamic data base. Sandia National Laboratories Report, SAND87-8215B.",
      "DOI": "10.2172/7073290"
    },
    {
      "issue": "2",
      "key": "10.1016/j.ces.2011.05.050_bib88",
      "doi-asserted-by": "crossref",
      "first-page": "71",
      "DOI": "10.1515/REVCE.2000.16.2.71",
      "article-title": "Modeling of diffusion in zeolites",
      "volume": "16",
      "author": "Keil",
      "year": "2000",
      "journal-title": "Reviews in Chemical Engineering"
    },
    {
      "issue": "7",
      "key": "10.1016/j.ces.2011.05.050_bib89",
      "doi-asserted-by": "crossref",
      "first-page": "1346",
      "DOI": "10.1002/aic.10106",
      "article-title": "Equation-free: The computer-aided analysis of complex multiscale systems",
      "volume": "50",
      "author": "Kevrekidis",
      "year": "2004",
      "journal-title": "AIChE Journal"
    },
    {
      "key": "10.1016/j.ces.2011.05.050_bib90",
      "doi-asserted-by": "crossref",
      "first-page": "20",
      "DOI": "10.1103/PhysRevB.79.205412",
      "article-title": "Correlations in coverage-dependent atomic adsorption energies on Pd(111)",
      "volume": "79",
      "author": "Kitchin",
      "year": "2009",
      "journal-title": "Physical Review B"
    },
    {
      "issue": "3",
      "key": "10.1016/j.ces.2011.05.050_bib91",
      "doi-asserted-by": "crossref",
      "first-page": "036102",
      "DOI": "10.1103/PhysRevLett.88.036102",
      "article-title": "Reaction-limited island nucleation in molecular beam epitaxy of compound semiconductors",
      "volume": "88",
      "author": "Kratzer",
      "year": "2002",
      "journal-title": "Physical Review Letters"
    },
    {
      "issue": "47",
      "key": "10.1016/j.ces.2011.05.050_bib92",
      "doi-asserted-by": "crossref",
      "first-page": "9492",
      "DOI": "10.1021/jp982527s",
      "article-title": "Chemisorption of organics on platinum. 2. Chemisorption of C2Hx and CHx on Pt(111)",
      "volume": "102",
      "author": "Kua",
      "year": "1998",
      "journal-title": "Journal of Physical Chemistry B"
    },
    {
      "issue": "10",
      "key": "10.1016/j.ces.2011.05.050_bib93",
      "doi-asserted-by": "crossref",
      "first-page": "2309",
      "DOI": "10.1021/ja993336l",
      "article-title": "Thermochemistry for hydrocarbon intermediates chemisorbed on metal surfaces: CHn-m(CH3)(m) with n=1, 2, 3 and m<=n on Pt, Ir, Os, Pd, Rh, and Ru",
      "volume": "122",
      "author": "Kua",
      "year": "2000",
      "journal-title": "Journal of the American Chemical Society"
    },
    {
      "issue": "4",
      "key": "10.1016/j.ces.2011.05.050_bib94",
      "doi-asserted-by": "crossref",
      "first-page": "561",
      "DOI": "10.1023/B:KICA.0000038086.87163.6e",
      "article-title": "Microkinetic Modeling of ethane hydrogenolysis on metals",
      "volume": "45",
      "author": "Kuz'min",
      "year": "2004",
      "journal-title": "Kinetics and Catalysis"
    },
    {
      "issue": "20",
      "key": "10.1016/j.ces.2011.05.050_bib95",
      "doi-asserted-by": "crossref",
      "first-page": "12562",
      "DOI": "10.1073/pnas.202427399",
      "article-title": "Escaping free-energy minima",
      "volume": "99",
      "author": "Laio",
      "year": "2002",
      "journal-title": "Proceedings of the National Academy of Sciences of the United States of America"
    },
    {
      "issue": "3",
      "key": "10.1016/j.ces.2011.05.050_bib96",
      "doi-asserted-by": "crossref",
      "first-page": "1879",
      "DOI": "10.1021/la902641t",
      "article-title": "Decomposition of ethanol on Pd(111): a density functional theory study",
      "volume": "26",
      "author": "Li",
      "year": "2009",
      "journal-title": "Langmuir"
    },
    {
      "issue": "2",
      "key": "10.1016/j.ces.2011.05.050_bib97",
      "doi-asserted-by": "crossref",
      "first-page": "489",
      "DOI": "10.1016/j.jcat.2004.03.007",
      "article-title": "Selectivity driven design of bimetallic ethylene epoxidation catalysts from first principles",
      "volume": "224",
      "author": "Linic",
      "year": "2004",
      "journal-title": "Journal of Catalysis"
    },
    {
      "issue": "47",
      "key": "10.1016/j.ces.2011.05.050_bib98",
      "doi-asserted-by": "crossref",
      "first-page": "8978",
      "DOI": "10.1002/anie.200902800",
      "article-title": "Fast prediction of selectivity in heterogeneous catalysis from extended Bronsted\u2013Evans\u2013Polanyi relations: a theoretical insight",
      "volume": "48",
      "author": "Loffreda",
      "year": "2009",
      "journal-title": "Angewandte Chemie-International Edition"
    },
    {
      "issue": "1\u20133",
      "key": "10.1016/j.ces.2011.05.050_bib99",
      "doi-asserted-by": "crossref",
      "first-page": "451",
      "DOI": "10.1016/0039-6028(89)90925-4",
      "article-title": "Monte-Carlo simulation of temperature-programmed desorption of coadsorbed species",
      "volume": "224",
      "author": "Lombardo",
      "year": "1989",
      "journal-title": "Surface Science"
    },
    {
      "issue": "8",
      "key": "10.1016/j.ces.2011.05.050_bib100",
      "doi-asserted-by": "crossref",
      "first-page": "2099",
      "DOI": "10.1002/aic.690490818",
      "article-title": "Feedback control of growth rate and surface roughness in thin film growth",
      "volume": "49",
      "author": "Lou",
      "year": "2003",
      "journal-title": "AIChE Journal"
    },
    {
      "issue": "15",
      "key": "10.1016/j.ces.2011.05.050_bib101",
      "doi-asserted-by": "crossref",
      "first-page": "154716",
      "DOI": "10.1063/1.2794338",
      "article-title": "Ab initio molecular dynamics of hydrogen dissociation on metal surfaces using neural networks and novelty sampling",
      "volume": "127",
      "author": "Ludwig",
      "year": "2007",
      "journal-title": "Journal of Chemical Physics"
    },
    {
      "issue": "15",
      "key": "10.1016/j.ces.2011.05.050_bib102",
      "doi-asserted-by": "crossref",
      "DOI": "10.1063/1.2902981",
      "article-title": "Molecular dynamics of hydrogen dissociation on an oxygen covered Pt(111) surface",
      "volume": "128",
      "author": "Ludwig",
      "year": "2008",
      "journal-title": "Journal of Chemical Physics"
    },
    {
      "issue": "2",
      "key": "10.1016/j.ces.2011.05.050_bib103",
      "doi-asserted-by": "crossref",
      "first-page": "2598",
      "DOI": "10.1103/PhysRevE.58.2598",
      "article-title": "Efficient Monte Carlo methods for the simulation of catalytic surface reactions",
      "volume": "58",
      "author": "Lukkien",
      "year": "1998",
      "journal-title": "Physical Review E"
    },
    {
      "key": "10.1016/j.ces.2011.05.050_bib104",
      "unstructured": "Lukkien, J.J., 2009. CARLOS Project: A General Purpose Program for the Simulation of Chemical Reactions Taking Place at Crystal Surfaces. Technische Universiteit Eindhoven."
    },
    {
      "issue": "2",
      "key": "10.1016/j.ces.2011.05.050_bib105",
      "doi-asserted-by": "crossref",
      "first-page": "302",
      "DOI": "10.1016/0021-9517(91)90150-3",
      "article-title": "Monte-Carlo modeling of a simple catalytic reaction-mechanism\u2014comparison with Langmuir kinetics",
      "volume": "132",
      "author": "Lutsevich",
      "year": "1991",
      "journal-title": "Journal of Catalysis"
    },
    {
      "issue": "2",
      "key": "10.1016/j.ces.2011.05.050_bib106",
      "doi-asserted-by": "crossref",
      "first-page": "211",
      "DOI": "10.1016/j.jcat.2008.08.008",
      "article-title": "Steam and dry reforming of methane on Rh: microkinetic analysis and hierarchy of kinetic models",
      "volume": "259",
      "author": "Maestri",
      "year": "2008",
      "journal-title": "Journal of Catalysis"
    },
    {
      "issue": "4",
      "key": "10.1016/j.ces.2011.05.050_bib107",
      "doi-asserted-by": "crossref",
      "first-page": "993",
      "DOI": "10.1002/aic.11767",
      "article-title": "A C-1 microkinetic model for methane conversion to syngas on Rh/Al2O3",
      "volume": "55",
      "author": "Maestri",
      "year": "2009",
      "journal-title": "AICHE Journal"
    },
    {
      "key": "10.1016/j.ces.2011.05.050_bib108",
      "doi-asserted-by": "crossref",
      "first-page": "1226",
      "DOI": "10.1002/ange.201006488",
      "article-title": "Semiempirical rate constants for complex chemical kinetics: first-principles assessment and rational refinement",
      "volume": "123",
      "author": "Maestri",
      "year": "2011",
      "journal-title": "Angewandte Chemie International Edition"
    },
    {
      "issue": "18",
      "key": "10.1016/j.ces.2011.05.050_bib109",
      "doi-asserted-by": "crossref",
      "first-page": "8229",
      "DOI": "10.1063/1.1512274",
      "article-title": "Coarse bifurcation analysis of kinetic Monte Carlo simulations: a lattice-gas model with lateral interactions",
      "volume": "117",
      "author": "Makeev",
      "year": "2002",
      "journal-title": "Journal of Chemical Physics"
    },
    {
      "issue": "4",
      "key": "10.1016/j.ces.2011.05.050_bib110",
      "doi-asserted-by": "crossref",
      "first-page": "1359",
      "DOI": "10.1016/j.jcp.2010.11.006",
      "article-title": "Billion-atom synchronous parallel kinetic Monte Carlo simulations of critical 3D Ising systems",
      "volume": "230",
      "author": "Mart\u00ednez",
      "year": "2011",
      "journal-title": "Journal of Computational Physics"
    },
    {
      "year": "1996",
      "series-title": "Principles of Adsorption and Reaction on Solid Surfaces",
      "author": "Masel",
      "key": "10.1016/j.ces.2011.05.050_bib111"
    },
    {
      "issue": "17",
      "key": "10.1016/j.ces.2011.05.050_bib112",
      "doi-asserted-by": "crossref",
      "first-page": "5170",
      "DOI": "10.1021/jp809179q",
      "article-title": "Investigation of Gaussian4 theory for transition metal thermochemistry",
      "volume": "113",
      "author": "Mayhall",
      "year": "2009",
      "journal-title": "Journal of Physical Chemistry A"
    },
    {
      "key": "10.1016/j.ces.2011.05.050_bib113",
      "series-title": "Harper's Chemistry Series",
      "first-page": "641",
      "article-title": "Statistical Mechanics",
      "author": "McQuarrie",
      "year": "1976"
    },
    {
      "issue": "1",
      "key": "10.1016/j.ces.2011.05.050_bib114",
      "doi-asserted-by": "crossref",
      "first-page": "731",
      "DOI": "10.1063/1.453570",
      "article-title": "Simple-models for heterogeneous catalysis\u2014phase transition-like behavior in nonequilibrium systems",
      "volume": "87",
      "author": "Meakin",
      "year": "1987",
      "journal-title": "Journal of Chemical Physics"
    },
    {
      "issue": "1",
      "key": "10.1016/j.ces.2011.05.050_bib115",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1016/j.jcat.2006.05.009",
      "article-title": "First-principles-based kinetic Monte Carlo simulation of the selective hydrogenation of acetylene over Pd(111)",
      "volume": "242",
      "author": "Mei",
      "year": "2006",
      "journal-title": "Journal of Catalysis"
    },
    {
      "issue": "2",
      "key": "10.1016/j.ces.2011.05.050_bib116",
      "doi-asserted-by": "crossref",
      "first-page": "181",
      "DOI": "10.1016/j.jcat.2009.09.004",
      "article-title": "Hydrogenation of acetylene\u2013ethylene mixtures over Pd and Pd\u2013Ag alloys: first-principles-based kinetic Monte Carlo simulations",
      "volume": "268",
      "author": "Mei",
      "year": "2009",
      "journal-title": "Journal of Catalysis"
    },
    {
      "issue": "21",
      "key": "10.1016/j.ces.2011.05.050_bib117",
      "doi-asserted-by": "crossref",
      "first-page": "10364",
      "DOI": "10.1021/ie100999e",
      "article-title": "First-principles-based kinetic Monte Carlo simulation of nitric oxide reduction over platinum nanoparticles under Lean\u2013Burn conditions",
      "volume": "49",
      "author": "Mei",
      "year": "2010",
      "journal-title": "Industrial & Engineering Chemistry Research"
    },
    {
      "issue": "4",
      "key": "10.1016/j.ces.2011.05.050_bib118",
      "doi-asserted-by": "crossref",
      "first-page": "3234",
      "DOI": "10.1063/1.467570",
      "article-title": "Lattice-gas model mimicking the NO+CO reaction on Pt(100)",
      "volume": "101",
      "author": "Meng",
      "year": "1994",
      "journal-title": "Journal of Chemical Physics"
    },
    {
      "issue": "10\u201312",
      "key": "10.1016/j.ces.2011.05.050_bib119",
      "doi-asserted-by": "crossref",
      "first-page": "1724",
      "DOI": "10.1016/j.susc.2008.08.036",
      "article-title": "Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations",
      "volume": "603",
      "author": "Meskine",
      "year": "2009",
      "journal-title": "Surface Science"
    },
    {
      "issue": "46",
      "key": "10.1016/j.ces.2011.05.050_bib120",
      "doi-asserted-by": "crossref",
      "first-page": "12721",
      "DOI": "10.1021/jp034954y",
      "article-title": "Thermodynamic consistency in microkinetic development of surface reaction mechanisms",
      "volume": "107",
      "author": "Mhadeshwar",
      "year": "2003",
      "journal-title": "Journal of Physical Chemistry B"
    },
    {
      "issue": "1\u20132",
      "key": "10.1016/j.ces.2011.05.050_bib121",
      "doi-asserted-by": "crossref",
      "first-page": "13",
      "DOI": "10.1023/B:CATL.0000029523.22277.e1",
      "article-title": "The role of adsorbate-adsorbate interactions in the rate controlling step and the most abundant reaction intermediate of NH3 decomposition on Ru",
      "volume": "96",
      "author": "Mhadeshwar",
      "year": "2004",
      "journal-title": "Catalysis Letters"
    },
    {
      "issue": "1",
      "key": "10.1016/j.ces.2011.05.050_bib122",
      "doi-asserted-by": "crossref",
      "first-page": "162",
      "DOI": "10.1016/j.cattod.2005.04.003",
      "article-title": "Is the water-gas shift reaction on Pt simple? Computer-aided microkinetic model reduction, lumped rate expression, and rate-determining step",
      "volume": "105",
      "author": "Mhadeshwar",
      "year": "2005",
      "journal-title": "Catalysis Today"
    },
    {
      "issue": "1",
      "key": "10.1016/j.ces.2011.05.050_bib123",
      "doi-asserted-by": "crossref",
      "first-page": "48",
      "DOI": "10.1016/j.jcat.2005.05.016",
      "article-title": "Hierarchical, multiscale surface reaction mechanism development: CO and H2 oxidation, water-gas shift, and preferential oxidation of CO on Rh",
      "volume": "234",
      "author": "Mhadeshwar",
      "year": "2005",
      "journal-title": "Journal of Catalysis"
    },
    {
      "issue": "35",
      "key": "10.1016/j.ces.2011.05.050_bib124",
      "doi-asserted-by": "crossref",
      "first-page": "16819",
      "DOI": "10.1021/jp052479t",
      "article-title": "Hierarchical multiscale mechanism development for methane partial oxidation and reforming and for thermal decomposition of oxygenates on Rh",
      "volume": "109",
      "author": "Mhadeshwar",
      "year": "2005",
      "journal-title": "Journal of Physical Chemistry B"
    },
    {
      "issue": "16",
      "key": "10.1016/j.ces.2011.05.050_bib125",
      "doi-asserted-by": "crossref",
      "first-page": "5310",
      "DOI": "10.1021/ie070322c",
      "article-title": "A catalytic reaction mechanism for methane partial oxidation at short contact times, reforming, and combustion, and for oxygenate decomposition and oxidation on platinum",
      "volume": "46",
      "author": "Mhadeshwar",
      "year": "2007",
      "journal-title": "Industrial & Engineering Chemistry Research"
    },
    {
      "issue": "1\u20132",
      "key": "10.1016/j.ces.2011.05.050_bib126",
      "doi-asserted-by": "crossref",
      "first-page": "229",
      "DOI": "10.1016/j.apcatb.2009.02.012",
      "article-title": "Microkinetic modeling for hydrocarbon (HC)-based selective catalytic reduction (SCR) of NOx on a silver-based catalyst",
      "volume": "89",
      "author": "Mhadeshwar",
      "year": "2009",
      "journal-title": "Applied Catalysis B-Environ"
    },
    {
      "issue": "13",
      "key": "10.1016/j.ces.2011.05.050_bib127",
      "doi-asserted-by": "crossref",
      "first-page": "3704",
      "DOI": "10.1021/ja027366r",
      "article-title": "Identification of general linear relationships between activation energies and enthalpy changes for dissociation reactions at surfaces",
      "volume": "125",
      "author": "Michaelides",
      "year": "2003",
      "journal-title": "Journal of the American Chemical Society"
    },
    {
      "issue": "3",
      "key": "10.1016/j.ces.2011.05.050_bib128",
      "doi-asserted-by": "crossref",
      "first-page": "315",
      "DOI": "10.1016/S0039-6028(98)00311-2",
      "article-title": "A theoretical study of adsorbate\u2013adsorbate interactions on Ru(0001)",
      "volume": "414",
      "author": "Mortensen",
      "year": "1998",
      "journal-title": "Surface Science"
    },
    {
      "key": "10.1016/j.ces.2011.05.050_bib129",
      "doi-asserted-by": "crossref",
      "first-page": "7329",
      "DOI": "10.1021/jp900198m",
      "article-title": "The effects of the MgO support and alkali doping on the CO interaction with Au",
      "volume": "113",
      "author": "Mpourmpakis",
      "year": "2009",
      "journal-title": "Journal of Physical Chemistry C"
    },
    {
      "issue": "3",
      "key": "10.1016/j.ces.2011.05.050_bib130",
      "doi-asserted-by": "crossref",
      "first-page": "1041",
      "DOI": "10.1021/nl904299c",
      "article-title": "Identification of descriptors for the CO interaction with metal nanoparticles",
      "volume": "10",
      "author": "Mpourmpakis",
      "year": "2010",
      "journal-title": "Nano Letters"
    },
    {
      "key": "10.1016/j.ces.2011.05.050_bib131",
      "unstructured": "Mpourmpakis, G., Stamatakis, M., Herrmann, S., Vlachos, D.G., Andriotis, A.N., submitted. Bridging the materials gap in theoretical catalysis."
    },
    {
      "issue": "1\u20132",
      "key": "10.1016/j.ces.2011.05.050_bib132",
      "doi-asserted-by": "crossref",
      "first-page": "43",
      "DOI": "10.1016/0009-2614(89)85063-8",
      "article-title": "The effect of nearest-neighbour and next-nearest-neighbour lateral interactions on thermal-desorption spectra",
      "volume": "162",
      "author": "Myshlyavtsev",
      "year": "1989",
      "journal-title": "Chemical Physics Letters"
    },
    {
      "key": "10.1016/j.ces.2011.05.050_bib133",
      "doi-asserted-by": "crossref",
      "first-page": "S1045",
      "DOI": "10.1016/S0098-1354(98)00210-5",
      "article-title": "First-principles-based molecular simulation of heterogeneous catalytic surface chemistry",
      "volume": "22",
      "author": "Neurock",
      "year": "1998",
      "journal-title": "Computers & Chemical Engineering"
    },
    {
      "issue": "42",
      "key": "10.1016/j.ces.2011.05.050_bib134",
      "doi-asserted-by": "crossref",
      "first-page": "7046",
      "DOI": "10.1002/anie.200602223",
      "article-title": "A simple rule of thumb for diffusion on transition-metal surfaces",
      "volume": "45",
      "author": "Nilekar",
      "year": "2006",
      "journal-title": "Angewandte Chemie-International Edition"
    },
    {
      "issue": "2",
      "key": "10.1016/j.ces.2011.05.050_bib135",
      "doi-asserted-by": "crossref",
      "first-page": "275",
      "DOI": "10.1006/jcat.2002.3615",
      "article-title": "Universality in heterogeneous catalysis",
      "volume": "209",
      "author": "N\u00f8rskov",
      "year": "2002",
      "journal-title": "Journal of Catalysis"
    },
    {
      "issue": "1",
      "key": "10.1016/j.ces.2011.05.050_bib136",
      "doi-asserted-by": "crossref",
      "first-page": "37",
      "DOI": "10.1038/nchem.121",
      "article-title": "Towards the computational design of solid catalysts",
      "volume": "1",
      "author": "N\u00f8rskov",
      "year": "2009",
      "journal-title": "Nature Chemistry"
    },
    {
      "issue": "8",
      "key": "10.1016/j.ces.2011.05.050_bib137",
      "doi-asserted-by": "crossref",
      "first-page": "2295",
      "DOI": "10.1016/0009-2509(88)87118-5",
      "article-title": "Intrinsic kinetics and design simulation in a complex-reaction network\u2014steam-methane reforming",
      "volume": "43",
      "author": "Numaguchi",
      "year": "1988",
      "journal-title": "Chemical Engineering Science"
    },
    {
      "issue": "2",
      "key": "10.1016/j.ces.2011.05.050_bib138",
      "doi-asserted-by": "crossref",
      "first-page": "360",
      "DOI": "10.1016/0021-9517(86)90103-X",
      "article-title": "Comparative kinetic-studies of CO\u2013O2 and CO\u2013NO reactions over single-crystal and supported rhodium catalysts",
      "volume": "100",
      "author": "Oh",
      "year": "1986",
      "journal-title": "Journal of Catalysis"
    },
    {
      "issue": "13",
      "key": "10.1016/j.ces.2011.05.050_bib139",
      "doi-asserted-by": "crossref",
      "first-page": "2608",
      "DOI": "10.1103/PhysRevLett.83.2608",
      "article-title": "Origin of compact triangular islands in metal-on-metal growth",
      "volume": "83",
      "author": "Ovesson",
      "year": "1999",
      "journal-title": "Physical Review Letters"
    },
    {
      "issue": "40",
      "key": "10.1016/j.ces.2011.05.050_bib140",
      "doi-asserted-by": "crossref",
      "first-page": "8101",
      "DOI": "10.1021/jp9916485",
      "article-title": "A generalized approach for predicting coverage-dependent reaction parameters of complex surface reactions: application to H2 oxidation over platinum",
      "volume": "103",
      "author": "Park",
      "year": "1999",
      "journal-title": "Journal of Physical Chemistry A"
    },
    {
      "issue": "1",
      "key": "10.1016/j.ces.2011.05.050_bib141",
      "doi-asserted-by": "crossref",
      "first-page": "65",
      "DOI": "10.1140/epjb/e2010-00038-1",
      "article-title": "A simple approach for describing metal-supported cyclohexaphenylene dehydrogenation",
      "volume": "75",
      "author": "Pignedoli",
      "year": "2010",
      "journal-title": "European Physical Journal B"
    },
    {
      "issue": "11",
      "key": "10.1016/j.ces.2011.05.050_bib142",
      "doi-asserted-by": "crossref",
      "first-page": "5255",
      "DOI": "10.1021/ie900144x",
      "article-title": "Assessment of overall rate expressions and multiscale, microkinetic model uniqueness via experimental data injection: ammonia decomposition on Ru/gamma-Al2O3 for hydrogen production",
      "volume": "48",
      "author": "Prasad",
      "year": "2009",
      "journal-title": "Industrial & Engineering Chemistry Research"
    },
    {
      "issue": "5",
      "key": "10.1016/j.ces.2011.05.050_bib143",
      "doi-asserted-by": "crossref",
      "first-page": "919",
      "DOI": "10.1016/S0009-2509(97)00192-9",
      "article-title": "Monte Carlo simulations of self-sustained oscillations of CO oxidation over non-isothermal supported catalysts",
      "volume": "53",
      "author": "Qin",
      "year": "1998",
      "journal-title": "Chemical Engineering Science"
    },
    {
      "issue": "2",
      "key": "10.1016/j.ces.2011.05.050_bib144",
      "doi-asserted-by": "crossref",
      "first-page": "166",
      "DOI": "10.1016/j.apcata.2006.01.041",
      "article-title": "Modeling the high-temperature catalytic partial oxidation of methane over platinum gauze: detailed gas-phase and surface chemistries coupled with 3D flow field simulations",
      "volume": "303",
      "author": "Quiceno",
      "year": "2006",
      "journal-title": "Applied Catalysis a-General"
    },
    {
      "issue": "16",
      "key": "10.1016/j.ces.2011.05.050_bib145",
      "doi-asserted-by": "crossref",
      "first-page": "6764",
      "DOI": "10.1063/1.473659",
      "article-title": "Accurate thermochemistry for larger molecules: gaussian-2 theory with bond separation energies",
      "volume": "106",
      "author": "Raghavachari",
      "year": "1997",
      "journal-title": "Journal of Chemical Physics"
    },
    {
      "key": "10.1016/j.ces.2011.05.050_bib146",
      "article-title": "Accurate thermochemistry for medium-sized and large molecules",
      "volume": "213",
      "author": "Raghavachari",
      "year": "1997",
      "journal-title": "Abstracts of Papers of the American Chemical Society"
    },
    {
      "issue": "1\u20132",
      "key": "10.1016/j.ces.2011.05.050_bib147",
      "doi-asserted-by": "crossref",
      "first-page": "3",
      "DOI": "10.1016/S1385-8947(02)00065-7",
      "article-title": "Recent developments on multiscale, hierarchical modeling of chemical reactors",
      "volume": "90",
      "author": "Raimondeau",
      "year": "2002",
      "journal-title": "Chemical Engineering Journal"
    },
    {
      "key": "10.1016/j.ces.2011.05.050_bib148",
      "first-page": "3",
      "article-title": "Composition, structure, and stability of RuO2(110) as a function of oxygen pressure",
      "volume": "65",
      "author": "Reuter",
      "year": "2002",
      "journal-title": "Physical Review B"
    },
    {
      "issue": "11",
      "key": "10.1016/j.ces.2011.05.050_bib149",
      "doi-asserted-by": "crossref",
      "first-page": "116105",
      "DOI": "10.1103/PhysRevLett.93.116105",
      "article-title": "The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics",
      "volume": "93",
      "author": "Reuter",
      "year": "2004",
      "journal-title": "Physical Review Letters"
    },
    {
      "issue": "4",
      "key": "10.1016/j.ces.2011.05.050_bib150",
      "doi-asserted-by": "crossref",
      "first-page": "045433",
      "DOI": "10.1103/PhysRevB.73.045433",
      "article-title": "First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: application to the CO oxidation at RuO2(110)",
      "volume": "73",
      "author": "Reuter",
      "year": "2006",
      "journal-title": "Physical Review B"
    },
    {
      "issue": "1",
      "key": "10.1016/j.ces.2011.05.050_bib151",
      "doi-asserted-by": "crossref",
      "first-page": "016105",
      "DOI": "10.1103/PhysRevLett.100.016105",
      "article-title": "Effect of surface nanostructure on temperature programmed reaction spectroscopy: first-principles kinetic Monte Carlo simulations of CO oxidation at RuO2(110)",
      "volume": "100",
      "author": "Rieger",
      "year": "2008",
      "journal-title": "Physical Review Letters"
    },
    {
      "issue": "15",
      "key": "10.1016/j.ces.2011.05.050_bib152",
      "doi-asserted-by": "crossref",
      "first-page": "155410",
      "DOI": "10.1103/PhysRevB.77.155410",
      "article-title": "CO oxidation on Pd(100) at technologically relevant pressure conditions: first-principles kinetic Monte Carlo study",
      "volume": "77",
      "author": "Rogal",
      "year": "2008",
      "journal-title": "Physical Review B"
    },
    {
      "key": "10.1016/j.ces.2011.05.050_bib153",
      "series-title": "Growth and Properties of Ultrathin Epitaxial Layers",
      "first-page": "490",
      "article-title": "Density-functional theory of epitaxial growth of metals",
      "author": "Ruggerone",
      "year": "1997"
    },
    {
      "key": "10.1016/j.ces.2011.05.050_bib154",
      "doi-asserted-by": "crossref",
      "first-page": "5607",
      "DOI": "10.1016/j.ces.2004.09.023",
      "article-title": "Systems analysis and design of dynamically coupled multiscale reactor simulation codes",
      "volume": "59",
      "author": "Rusli",
      "year": "2004",
      "journal-title": "Chemical Engineering Science"
    },
    {
      "issue": "47",
      "key": "10.1016/j.ces.2011.05.050_bib155",
      "doi-asserted-by": "crossref",
      "first-page": "20155",
      "DOI": "10.1021/jp107836a",
      "article-title": "Density functional theory-derived group additivity and linear scaling methods for prediction of oxygenate stability on metal catalysts: adsorption of open-ring alcohol and polyol dehydrogenation intermediates on Pt-based metals",
      "volume": "114",
      "author": "Salciccioli",
      "year": "2010",
      "journal-title": "The Journal of Physical Chemistry C"
    },
    {
      "issue": "1",
      "key": "10.1016/j.ces.2011.05.050_bib156",
      "doi-asserted-by": "crossref",
      "first-page": "28",
      "DOI": "10.1021/ie100364a",
      "article-title": "Microkinetic modeling and reduced rate expressions of ethylene hydrogenation and ethane hydrogenolysis on platinum",
      "volume": "50",
      "author": "Salciccioli",
      "year": "2011",
      "journal-title": "Industrial & Engineering Chemistry Research"
    },
    {
      "key": "10.1016/j.ces.2011.05.050_bib157",
      "doi-asserted-by": "crossref",
      "unstructured": "Salciccioli, M., Yu, W., Barteau, M.A., Chen, J.G., Vlachos, D.G., 2011b. Differentiation of O\ue5f8H and C\ue5f8H bond scission mechanisms of ethylene glycol on Pt and Ni/Pt using theory and isotopic labeling experiments. Journal of the American Chemical Society 133 (20), 7996\u20138004.",
      "DOI": "10.1021/ja201801t"
    },
    {
      "issue": "1",
      "key": "10.1016/j.ces.2011.05.050_bib158",
      "doi-asserted-by": "crossref",
      "first-page": "16",
      "DOI": "10.1006/jcat.2000.2883",
      "article-title": "Catalytic reduction of acetic acid, methyl acetate, and ethyl acetate over silica-supported copper",
      "volume": "193",
      "author": "Santiago",
      "year": "2000",
      "journal-title": "Journal of Catalysis"
    },
    {
      "issue": "1",
      "key": "10.1016/j.ces.2011.05.050_bib159",
      "doi-asserted-by": "crossref",
      "first-page": "197",
      "DOI": "10.1016/S0021-9991(03)00208-0",
      "article-title": "Coupling kinetic Monte-Carlo and continuum models with application to epitaxial growth",
      "volume": "189",
      "author": "Schulze",
      "year": "2003",
      "journal-title": "Journal of Computational Physics"
    },
    {
      "issue": "2",
      "key": "10.1016/j.ces.2011.05.050_bib160",
      "doi-asserted-by": "crossref",
      "first-page": "265",
      "DOI": "10.1016/j.jcat.2004.10.025",
      "article-title": "Trends in low-temperature water\u2013gas shift reactivity on transition metals",
      "volume": "229",
      "author": "Schumacher",
      "year": "2005",
      "journal-title": "Journal of Catalysis"
    },
    {
      "issue": "25",
      "key": "10.1016/j.ces.2011.05.050_bib161",
      "doi-asserted-by": "crossref",
      "first-page": "12449",
      "DOI": "10.1021/jp050194a",
      "article-title": "First-principles analysis of the effects of alloying Pd with Ag for the catalytic hydrogenation of acetylene\u2013ethylene mixtures",
      "volume": "109",
      "author": "Sheth",
      "year": "2005",
      "journal-title": "Journal of Physical Chemistry B"
    },
    {
      "year": "2009",
      "series-title": "Density Functional Theory: A Practical Introduction",
      "author": "Sholl",
      "key": "10.1016/j.ces.2011.05.050_bib162"
    },
    {
      "issue": "1\u20133",
      "key": "10.1016/j.ces.2011.05.050_bib163",
      "first-page": "5",
      "article-title": "The UBI-QEP method: a practical theoretical approach to understanding chemistry on transition metal surfaces",
      "volume": "31",
      "author": "Shustorovich",
      "year": "1998",
      "journal-title": "Surface Science Reports"
    },
    {
      "issue": "12",
      "key": "10.1016/j.ces.2011.05.050_bib164",
      "doi-asserted-by": "crossref",
      "first-page": "6501",
      "DOI": "10.1063/1.449550",
      "article-title": "On the effects of adsorbate aggregation on the kinetics of surface-reactions",
      "volume": "83",
      "author": "Silverberg",
      "year": "1985",
      "journal-title": "Journal of Chemical Physics"
    },
    {
      "issue": "5",
      "key": "10.1016/j.ces.2011.05.050_bib165",
      "doi-asserted-by": "crossref",
      "first-page": "491",
      "DOI": "10.1016/0009-2614(87)87179-8",
      "article-title": "Effects of adsorbate islanding on reaction-kinetics and thermal-desorption spectra\u2014a Monte-Carlo quasi-chemical model",
      "volume": "134",
      "author": "Silverberg",
      "year": "1987",
      "journal-title": "Chemical Physics Letters"
    },
    {
      "issue": "5",
      "key": "10.1016/j.ces.2011.05.050_bib166",
      "doi-asserted-by": "crossref",
      "first-page": "3178",
      "DOI": "10.1063/1.453005",
      "article-title": "Adsorbate islanding in surface-reactions\u2014a combined Monte-Carlo\u2013lattice gas approach",
      "volume": "87",
      "author": "Silverberg",
      "year": "1987",
      "journal-title": "Journal of Chemical Physics"
    },
    {
      "issue": "1\u20132",
      "key": "10.1016/j.ces.2011.05.050_bib167",
      "doi-asserted-by": "crossref",
      "first-page": "17",
      "DOI": "10.1016/0039-6028(89)90406-8",
      "article-title": "Adsorbate lateral interactions and islanding in surface-reaction kinetics",
      "volume": "214",
      "author": "Silverberg",
      "year": "1989",
      "journal-title": "Surface Science"
    },
    {
      "issue": "6",
      "key": "10.1016/j.ces.2011.05.050_bib168",
      "doi-asserted-by": "crossref",
      "first-page": "524",
      "DOI": "10.1002/cssc.200800053",
      "article-title": "Enhancing H2 and CO production from glycerol using bimetallic surfaces",
      "volume": "1",
      "author": "Skoplyak",
      "year": "2008",
      "journal-title": "Chemsuschem"
    },
    {
      "issue": "1\u20134",
      "key": "10.1016/j.ces.2011.05.050_bib169",
      "doi-asserted-by": "crossref",
      "first-page": "49",
      "DOI": "10.1007/s11244-008-9119-7",
      "article-title": "Reforming of oxygenates for H2 production on 3d/Pt(111) bimetallic surfaces",
      "volume": "51",
      "author": "Skoplyak",
      "year": "2008",
      "journal-title": "Topics in Catalysis"
    },
    {
      "key": "10.1016/j.ces.2011.05.050_bib170",
      "doi-asserted-by": "crossref",
      "unstructured": "Stamatakis, M., Vlachos, D.G., 2011. A graph-theoretical kinetic Monte Carlo framework for on-lattice chemical kinetics. Journal of Chemical Physics. 134 (22), 214115.",
      "DOI": "10.1063/1.3596751"
    },
    {
      "issue": "4",
      "key": "10.1016/j.ces.2011.05.050_bib171",
      "doi-asserted-by": "crossref",
      "first-page": "2868",
      "DOI": "10.1103/PhysRevB.54.2868",
      "article-title": "Theoretical study of O adlayers on Ru(0001)",
      "volume": "54",
      "author": "Stampfl",
      "year": "1996",
      "journal-title": "Physical Review B"
    },
    {
      "issue": "4",
      "key": "10.1016/j.ces.2011.05.050_bib172",
      "doi-asserted-by": "crossref",
      "first-page": "337",
      "DOI": "10.1016/0009-2614(86)80373-6",
      "article-title": "On the interplay between chemical-reactions and phase-transitions for molecules adsorbed on solid-surfaces",
      "volume": "128",
      "author": "Stiles",
      "year": "1986",
      "journal-title": "Chemical Physics Letters"
    },
    {
      "issue": "40",
      "key": "10.1016/j.ces.2011.05.050_bib173",
      "doi-asserted-by": "crossref",
      "first-page": "11013",
      "DOI": "10.1021/jp030508z",
      "article-title": "High throughput experimental and theoretical predictive screening of materials\u2014a comparative study of search strategies for new fuel cell anode catalysts",
      "volume": "107",
      "author": "Strasser",
      "year": "2003",
      "journal-title": "Journal of Physical Chemistry B"
    },
    {
      "issue": "1",
      "key": "10.1016/j.ces.2011.05.050_bib174",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1016/j.jcat.2006.03.018",
      "article-title": "Development of a molecular kinetic scheme for methane partial oxidation over a Rh/\u03b1-Al2O3 catalyst",
      "volume": "241",
      "author": "Tavazzi",
      "year": "2006",
      "journal-title": "Journal of Catalysis"
    },
    {
      "issue": "20",
      "key": "10.1016/j.ces.2011.05.050_bib175",
      "doi-asserted-by": "crossref",
      "first-page": "204711",
      "DOI": "10.1063/1.2741556",
      "article-title": "Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions?",
      "volume": "126",
      "author": "Temel",
      "year": "2007",
      "journal-title": "Journal of Chemical Physics"
    },
    {
      "issue": "11",
      "key": "10.1016/j.ces.2011.05.050_bib176",
      "doi-asserted-by": "crossref",
      "first-page": "115401",
      "DOI": "10.1103/PhysRevB.72.115401",
      "article-title": "Self-learning kinetic Monte Carlo method: application to Cu(111)",
      "volume": "72",
      "author": "Trushin",
      "year": "2005",
      "journal-title": "Physical Review B"
    },
    {
      "key": "10.1016/j.ces.2011.05.050_bib177",
      "unstructured": "Ulissi, Z., Prasad, V., Vlachos, D.G., accepted for publication. Effect of multiscale model uncertainty on catalyst design. Journal of Catalysis."
    },
    {
      "issue": "4",
      "key": "10.1016/j.ces.2011.05.050_bib178",
      "doi-asserted-by": "crossref",
      "first-page": "2005",
      "DOI": "10.1021/cr9001808",
      "article-title": "Reactivity theory of transition-metal surfaces: a Bronsted\u2013Evans\u2013Polanyi linear activation energy-eree-energy analysis",
      "volume": "110",
      "author": "van Santen",
      "year": "2010",
      "journal-title": "Chemical Reviews"
    },
    {
      "issue": "11",
      "key": "10.1016/j.ces.2011.05.050_bib179",
      "doi-asserted-by": "crossref",
      "first-page": "3031",
      "DOI": "10.1002/aic.690431115",
      "article-title": "Multiscale integration hybrid algorithms for homogeneous\u2013heterogeneous reactors",
      "volume": "43",
      "author": "Vlachos",
      "year": "1997",
      "journal-title": "AIChE Journal"
    },
    {
      "key": "10.1016/j.ces.2011.05.050_bib180",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1016/S0065-2377(05)30001-9",
      "article-title": "A review of multiscale analysis: examples from systems biology, materials engineering, and other fluid-surface interacting systems",
      "volume": "30",
      "author": "Vlachos",
      "year": "2005",
      "journal-title": "Advances in Chemical Engineering"
    },
    {
      "issue": "10\u201312",
      "key": "10.1016/j.ces.2011.05.050_bib181",
      "doi-asserted-by": "crossref",
      "first-page": "1712",
      "DOI": "10.1016/j.compchemeng.2006.05.033",
      "article-title": "Hierarchical multiscale model-based design of experiments, catalysts, and reactors for fuel processing",
      "volume": "30",
      "author": "Vlachos",
      "year": "2006",
      "journal-title": "Computers & Chemical Engineering"
    },
    {
      "key": "10.1016/j.ces.2011.05.050_bib182",
      "doi-asserted-by": "crossref",
      "first-page": "18",
      "DOI": "10.1016/j.ces.2009.09.019",
      "article-title": "The roles of catalysis and reaction engineering in overcoming the energy and the environment crisis",
      "volume": "65",
      "author": "Vlachos",
      "year": "2010",
      "journal-title": "Chemical Engineering Science"
    },
    {
      "issue": "20",
      "key": "10.1016/j.ces.2011.05.050_bib183",
      "doi-asserted-by": "crossref",
      "first-page": "3908",
      "DOI": "10.1103/PhysRevLett.78.3908",
      "article-title": "Hyperdynamics: accelerated molecular dynamics of infrequent events",
      "volume": "78",
      "author": "Voter",
      "year": "1997",
      "journal-title": "Physical Review Letters"
    },
    {
      "issue": "11",
      "key": "10.1016/j.ces.2011.05.050_bib184",
      "doi-asserted-by": "crossref",
      "first-page": "4665",
      "DOI": "10.1063/1.473503",
      "article-title": "A method for accelerating the molecular dynamics simulation of infrequent events",
      "volume": "106",
      "author": "Voter",
      "year": "1997",
      "journal-title": "Journal of Chemical Physics"
    },
    {
      "issue": "5",
      "key": "10.1016/j.ces.2011.05.050_bib185",
      "first-page": "779",
      "article-title": "Microkinetic analysis of water gas shift reaction over Cu(110), Cu(111) surfaces and Monte Carlo simulation of its mechanism",
      "volume": "19",
      "author": "Wang",
      "year": "1998",
      "journal-title": "Chemical Journal of Chinese Universities"
    },
    {
      "issue": "1",
      "key": "10.1016/j.ces.2011.05.050_bib186",
      "doi-asserted-by": "crossref",
      "first-page": "10",
      "DOI": "10.1016/j.jcat.2006.07.034",
      "article-title": "A systematic theoretical study of water dissociation on clean and oxygen-preadsorbed transition metals",
      "volume": "244",
      "author": "Wang",
      "year": "2006",
      "journal-title": "Journal of Catalysis"
    },
    {
      "issue": "9",
      "key": "10.1016/j.ces.2011.05.050_bib187",
      "doi-asserted-by": "crossref",
      "first-page": "1530",
      "DOI": "10.1021/jp9728262",
      "article-title": "Computational study on the thermochemistry of cyclopentadiene derivatives and kinetics of cyclopentadienone thermal decomposition",
      "volume": "102",
      "author": "Wang",
      "year": "1998",
      "journal-title": "Journal of Physical Chemistry A"
    },
    {
      "key": "10.1016/j.ces.2011.05.050_bib188",
      "doi-asserted-by": "crossref",
      "first-page": "224503",
      "DOI": "10.1063/1.3512644",
      "article-title": "Understanding mixing of Ni and Pt in the Ni/Pt(111) bimetallic catalyst via molecular simulation and experiments",
      "volume": "133",
      "author": "Wang",
      "year": "2010",
      "journal-title": "Journal of Chemical Physics"
    },
    {
      "key": "10.1016/j.ces.2011.05.050_bib189",
      "unstructured": "Wang, H., Chen, Y., Vlachos, D.G., submitted for publication. On the structure sensitivity of catalytic reactions."
    },
    {
      "issue": "33",
      "key": "10.1016/j.ces.2011.05.050_bib190",
      "doi-asserted-by": "crossref",
      "first-page": "10996",
      "DOI": "10.1021/ja801648h",
      "article-title": "Comprehensive mechanism and structure-sensitivity of ethanol oxidation on platinum: new transition-state searching method for resolving the complex reaction network",
      "volume": "130",
      "author": "Wang",
      "year": "2008",
      "journal-title": "Journal of the American Chemical Society"
    },
    {
      "issue": "2",
      "key": "10.1016/j.ces.2011.05.050_bib191",
      "doi-asserted-by": "crossref",
      "first-page": "370",
      "DOI": "10.1016/j.jcat.2004.02.032",
      "article-title": "Isotopic and kinetic assessment of the mechanism of reactions of CH4 with CO2 or H2O to form synthesis gas and carbon on nickel catalysts",
      "volume": "224",
      "author": "Wei",
      "year": "2004",
      "journal-title": "Journal of Catalysis"
    },
    {
      "issue": "1",
      "key": "10.1016/j.ces.2011.05.050_bib192",
      "doi-asserted-by": "crossref",
      "first-page": "88",
      "DOI": "10.1002/aic.690350109",
      "article-title": "Methane steam reforming, methanation and water\u2013gas shift. 1. Intrinsic kinetics",
      "volume": "35",
      "author": "Xu",
      "year": "1989",
      "journal-title": "AIChE Journal"
    },
    {
      "issue": "1",
      "key": "10.1016/j.ces.2011.05.050_bib193",
      "doi-asserted-by": "crossref",
      "first-page": "392",
      "DOI": "10.1063/1.473203",
      "article-title": "Calorimetric heats for CO and oxygen adsorption and for the catalytic CO oxidation reaction on Pt(111)",
      "volume": "106",
      "author": "Yeo",
      "year": "1997",
      "journal-title": "Journal of Chemical Physics"
    },
    {
      "issue": "3",
      "key": "10.1016/j.ces.2011.05.050_bib194",
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