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Topics in Catalysis (297)
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Peterson, A. A. (2013). Global Optimization of Adsorbate–Surface Structures While Preserving Molecular Identity. Topics in Catalysis, 57(1–4), 40–53.

Authors 1
  1. Andrew A. Peterson (first)
References 70 Referenced 86
  1. Hammer B, Nørskov JK (1995) Electronic factors determining the reactivity of metal surfaces. Surf Sci 343:211 (10.1016/0039-6028(96)80007-0) / Surf Sci by B Hammer (1995)
  2. Hammer B, Nørskov JK (1995) Why gold is the noblest of all the metals. Nature 376:238 (10.1038/376238a0) / Nature by B Hammer (1995)
  3. Gross A, Wilke S, Scheffler M (1995) Six-dimensional quantum dynamics of adsorption and desorption of H2 at Pd(100): steering and steric effects. Phys Rev Lett 75:2718 (10.1103/PhysRevLett.75.2718) / Phys Rev Lett by A Gross (1995)
  4. Koper MT, van Santen RA (1999) Interaction of H, O and OH with metal surfaces. J Electroanal Chem 472:126 (10.1016/S0022-0728(99)00291-0) / J Electroanal Chem by MT Koper (1999)
  5. Rostrup-Nielsen J, Nørskov J (2006) Step sites in syngas catalysis. Top Catal 40:45 (10.1007/s11244-006-0107-5) / Top Catal by J Rostrup-Nielsen (2006)
  6. Iokibe K, Azumi K, Tachikawa H (2007) Surface diffusion of a Zn adatom on a Zn(001) surface: a DFT study. J Phys Chem C 111:13510 (10.1021/jp073096t) / J Phys Chem C by K Iokibe (2007)
  7. Fajín JL, Cordeiro MND, Illas F, Gomes JR (2009) Influence of step sites in the molecular mechanism of the water gas shift reaction catalyzed by copper. J Catal 268:131 (10.1016/j.jcat.2009.09.011) / J Catal by JL Fajín (2009)
  8. Árnadóttir L, Stuve EM, Jónsson H (2010) Adsorption of water monomer and clusters on platinum(111) terrace and related steps and kinks: I. Configurations, energies, and hydrogen bonding. Surf Sci 604:1978 (10.1016/j.susc.2010.08.007) / Surf Sci by L Árnadóttir (2010)
  9. Peterson AA, Dreher M, Wambach J, Nachtegaal M, Dahl S, Nørskov JK, Vogel F (2012) Evidence of scrambling over ruthenium-based catalysts in supercritical-water gasification. ChemCatChem 4:1185 (10.1002/cctc.201100450) / ChemCatChem by AA Peterson (2012)
  10. Zhu T, van Grootel PW, Filot IA, Sun S-G, van Santen RA, Hensen EJ (2013) Microkinetics of steam methane reforming on platinum and rhodium metal surfaces. J Catal 297:227 (10.1016/j.jcat.2012.10.010) / J Catal by T Zhu (2013)
  11. Morin C, Eichler A, Hirschl R, Sautet P, Hafner J (2003) DFT study of adsorption and dissociation of thiophene molecules on Ni(110). Surf Sci 540:474 (10.1016/S0039-6028(03)00888-4) / Surf Sci by C Morin (2003)
  12. Mudiyanselage K, Trenary M, Meyer RJ (2008) Formation of methyl isocyanide from dimethylamine on Pt(111). J Phys Chem C 112:3794 (10.1021/jp709581j) / J Phys Chem C by K Mudiyanselage (2008)
  13. Ferrin P, Simonetti D, Kandoi S, Kunkes E, Dumesic JA, Nørskov JK, Mavrikakis M (2009) Modeling ethanol decomposition on transition metals: a combined application of scaling and Brønsted–Evans–Polanyi relations. J Am Chem Soc 131:5809 (10.1021/ja8099322) / J Am Chem Soc by P Ferrin (2009)
  14. Blaylock DW, Ogura T, Green WH, Beran GJO (2009) Computational investigation of thermochemistry and kinetics of steam methane reforming on Ni(111) under realistic conditions. J Phys Chem C 113:4898 (10.1021/jp806527q) / J Phys Chem C by DW Blaylock (2009)
  15. Xu L, Mei D, Henkelman G (2009) Adaptive kinetic Monte Carlo simulation of methanol decomposition on Cu(100). J Chem Phys 131:244520 (10.1063/1.3281688) / J Chem Phys by L Xu (2009)
  16. Peterson AA, Abild-Pedersen F, Studt F, Rossmeisl J, Nørskov JK (2010) How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels. Energy Environ Sci 3:1311 (10.1039/c0ee00071j) / Energy Environ Sci by AA Peterson (2010)
  17. Molina LM, Lee S, Sell K, Barcaro G, Fortunelli A, Lee B, Seifert S, Winans RE, Elam JW, Pellin MJ, Barke I, von Oeynhausen V, Lei Y, Meyer RJ, Alonso JA, Rodrguez AF, Kleibert A, Giorgio S, Henry CR, Meiwes-Broer K-H, Vajda S (2011) Size-dependent selectivity and activity of silver nanoclusters in the partial oxidation of propylene to propylene oxide and acrolein: a joint experimental and theoretical study. Catal Today 160:116 (10.1016/j.cattod.2010.08.022) / Catal Today by LM Molina (2011)
  18. Liu W, Savara A, Ren X, Ludwig W, Dostert K-H, Schauermann S, Tkatchenko A, Freund H-J, Scheffler M (2012) Toward low-temperature dehydrogenation catalysis: isophorone adsorbed on Pd(111). J Phys Chem Lett 3:582 (10.1021/jz300117g) / J Phys Chem Lett by W Liu (2012)
  19. Montemore MM, Medlin JW (2012) A density functional study of C1–C4 alkyl adsorption on Cu(111). J Chem Phys 136:204710 (10.1063/1.4722102) / J Chem Phys by MM Montemore (2012)
  20. Sinha NK, Neurock M (2012) A first principles analysis of the hydrogenation of C1–C4 aldehydes and ketones over Ru(0001). J Catal 295:31 (10.1016/j.jcat.2012.07.018) / J Catal by NK Sinha (2012)
  21. Goldsmith C (2012) Estimating the thermochemistry of adsorbates based upon gas-phase properties. Top Catal 55:366 (10.1007/s11244-012-9805-3) / Top Catal by C Goldsmith (2012)
  22. Tang H, Vander Ven A, Trout BL (2004) Phase diagram of oxygen adsorbed on platinum (111) by first-principles investigation. Phys Rev B 70:045420 (10.1103/PhysRevB.70.045420) / Phys Rev B by H Tang (2004)
  23. Miller SD, Kitchin JR (2009) Uncertainty and figure selection for DFT based cluster expansions for oxygen adsorption on Au and Pt (111) surfaces. Mol Simul 35:920 (10.1080/08927020902833137) / Mol Simul by SD Miller (2009)
  24. Miller SD, Kitchin JR (2009) Relating the coverage dependence of oxygen adsorption on Au and Pt fcc(111) surfaces through adsorbate-induced surface electronic structure effects. Surf Sci 603:794 (10.1016/j.susc.2009.01.021) / Surf Sci by SD Miller (2009)
  25. Bromfield TC, Curulla Ferré D, Niemantsverdriet JW (2005) A DFT study of the adsorption and dissociation of CO on Fe(100): influence of surface coverage on the nature of accessible adsorption states. ChemPhysChem 6:254 (10.1002/cphc.200400452) / ChemPhysChem by TC Bromfield (2005)
  26. Orita H, Inada Y (2005) DFT investigation of CO adsorption on Pt(211) and Pt(311) surfaces from low to high coverage. J Phys Chem B 109:22469 (10.1021/jp052583a) / J Phys Chem B by H Orita (2005)
  27. Ojifinni RA, Gong J, Froemming NS, Flaherty DW, Pan M, Henkelman G, Mullins CB (2008) Carbonate formation and decomposition on atomic oxygen precovered Au(111). J Am Chem Soc 130:11250 (10.1021/ja803482h) / J Am Chem Soc by RA Ojifinni (2008)
  28. Qi L, Li J (2012) Adsorbate interactions on surface lead to a flattened Sabatier volcano plot in reduction of oxygen. J Catal 295:59 (10.1016/j.jcat.2012.07.019) / J Catal by L Qi (2012)
  29. Seema P, Behler J, Marx D (2013) Adsorption of methanethiolate and atomic sulfur at the Cu(111) surface: a computational study. J Phys Chem C 117:337 (10.1021/jp309728w) / J Phys Chem C by P Seema (2013)
  30. Zhuo M, Borgna A, Saeys M (2013) Effect of the CO coverage on the Fischer–Tropsch synthesis mechanism on cobalt catalysts. J Catal 297:217 (10.1016/j.jcat.2012.10.008) / J Catal by M Zhuo (2013)
  31. Laursen S, Linic S (2006) Oxidation catalysis by oxide-supported Au nanostructures: the role of supports and the effect of external conditions. Phys Rev Lett 97:026101 (10.1103/PhysRevLett.97.026101) / Phys Rev Lett by S Laursen (2006)
  32. Ammal SC, Heyden A (2010) Modeling the noble metal/TiO2 (110) interface with hybrid DFT functionals: a periodic electrostatic embedded cluster model study. J Chem Phys 133:164703 (10.1063/1.3497037) / J Chem Phys by SC Ammal (2010)
  33. Chen H-T, Chang J-G, Ju S-P, Chen H-L (2010) Ethylene epoxidation on a Au nanoparticle versus a Au(111) surface: a DFT study. J Phys Chem Lett 1:739 (10.1021/jz900469f) / The Journal of Physical Chemistry Letters by H-T Chen (2010)
  34. Peterson AA, Grabow LC, Brennan TP, Shong B, Ooi C, Wu DM, Li CW, Kushwaha A, Medford AJ, Mbuga F, Li L, Nørskov JK (2012) Finite-size effects in O and CO adsorption for the late transition metals. Top Catal 55:1276 (10.1007/s11244-012-9908-x) / Top Catal by AA Peterson (2012)
  35. Nieskens DLS, Curulla Ferré D, Niemantsverdriet JW (2005) The influence of promoters and poisons on carbon monoxide adsorption on Rh(100): a DFT study. ChemPhysChem 6:1293 (10.1002/cphc.200500082) / ChemPhysChem by DLS Nieskens (2005)
  36. Rodríguez P, Koverga A, Koper M (2010) Carbon monoxide as a promoter for its own oxidation on a gold electrode. Angew Chem Int Ed 49:1241 (10.1002/anie.200905387) / Angew Chem Int Ed by P Rodríguez (2010)
  37. Dreher M, Johnson B, Peterson AA, Nachtegaal M, Wambach J, Vogel F (2013) Catalysis in supercritical water: pathway of the methanation reaction and sulfur poisoning over a Ru/C catalyst during the reforming of biomolecules. J Catal 301:38 (10.1016/j.jcat.2013.01.018) / J Catal by M Dreher (2013)
  38. Filhol J-S, Neurock M (2006) Elucidation of the electrochemical activation of water over Pd by first principles. Angew Chem 118:416 (10.1002/ange.200502540) / Angew Chem by J-S Filhol (2006)
  39. Schiros T, Ogasawara H, Näslund L-Å, Andersson KJ, Ren J, Meng S, Karlberg GS, Odelius M, Nilsson A, Pettersson LGM (2010) Cooperativity in surface bonding and hydrogen bonding of water and hydroxyl at metal surfaces. J Phys Chem C 114:10240 (10.1021/jp101855v) / J Phys Chem C by T Schiros (2010)
  40. Lew W, Crowe MC, Campbell CT, Carrasco J, Michaelides A (2011) The energy of hydroxyl coadsorbed with water on Pt(111). J Phys Chem C 115:23008 (10.1021/jp207350r) / J Phys Chem C by W Lew (2011)
  41. Wang H-F, Liu Z-P (2009) Formic acid oxidation at Pt/H2O interface from periodic DFT calculations integrated with a continuum solvation model. J Phys Chem C 113:17502 (10.1021/jp9059888) / J Phys Chem C by H-F Wang (2009)
  42. Li Y-F, Liu Z-P, Liu L, Gao W (2010) Mechanism and activity of photocatalytic oxygen evolution on titania anatase in aqueous surroundings. J Am Chem Soc 132:13008 (10.1021/ja105340b) / J Am Chem Soc by Y-F Li (2010)
  43. Goedecker S (2004) Minima hopping: an efficient search method for the global minimum of the potential energy surface of complex molecular systems. J Chem Phys 120:9911 (10.1063/1.1724816) / J Chem Phys by S Goedecker (2004)
  44. Kirkpatrick S, Gelatt CD, Vecchi MP (1983) Optimization by simulated annealing. Science 220:671 (10.1126/science.220.4598.671) / Science by S Kirkpatrick (1983)
  45. Pedersen A, Berthet J-C, Jónsson H (2012) Simulated annealing with coarse graining and distributed computing. In: Jónasson K (eds) Applied parallel and scientific computing, volume 7134 of Lecture Notes in Computer Science. Springer, Berlin, pp 34–44 / Applied parallel and scientific computing, volume 7134 of Lecture Notes in Computer Science by A Pedersen (2012)
  46. Johnston RL (2003) Evolving better nanoparticles: genetic algorithms for optimising cluster geometries. Dalton Trans 0:4193 (10.1039/b305686d) / Dalton Trans by RL Johnston (2003)
  47. Glass CW, Oganov AR, Hansen N (2006) USPEX—evolutionary crystal structure prediction. Comp Phys Commun 175:713 (10.1016/j.cpc.2006.07.020) / Comput Phys Commun by CW Glass (2006)
  48. Wales DJ, Doye JPK (1997) Global optimization by basin-hopping and the lowest energy structures of Lennard-Jones clusters containing up to 110 atoms. J Phys Chem A 101:5111 (10.1021/jp970984n) / J Phys Chem A by DJ Wales (1997)
  49. Laio A, Parrinello M (2002) Escaping free-energy minima. Proc Natl Acad Sci 99:12562 (10.1073/pnas.202427399) / Proc Nat Acad Sci by A Laio (2002)
  50. Li Z, Scheraga HA (1987) Monte Carlo-minimization approach to the multiple-minima problem in protein folding. Proc Natl Acad Sci 84:6611 (10.1073/pnas.84.19.6611) / Proc Nat Acad Sci by Z Li (1987)
  51. Bulusu S, Yoo S, Apr E, Xantheas S, Zeng XC (2006) Lowest-energy structures of water clusters (H2O)11 and (H2O)13. J Phys Chem A 110:11781 (10.1021/jp0655726) / J Phys Chem A by S Bulusu (2006)
  52. Hellmann W, Hennig RG, Goedecker S, Umrigar CJ, Delley B, Lenosky T (2007) Questioning the existence of a unique ground-state structure for Si clusters. Phys Rev B 75:085411 (10.1103/PhysRevB.75.085411) / Phys Rev B by W Hellmann (2007)
  53. Bao K, Goedecker S, Koga K, Lançion F, Neelov A (2009) Structure of large gold clusters obtained by global optimization using the minima hopping method. Phys Rev B 79:041405 (10.1103/PhysRevB.79.041405) / Phys Rev B by K Bao (2009)
  54. Kazachenko S, Thakkar AJ (2009) Improved minima-hopping. TIP4P water clusters, with n ≤ 37. Chem Phys Lett 476:120 (10.1016/j.cplett.2009.06.026) / Chem Phys Lett by S Kazachenko (2009)
  55. De S, Ghasemi SA, Willand A, Genovese L, Kanhere D, Goedecker S (2011) The effect of ionization on the global minima of small and medium sized silicon and magnesium clusters. J Chem Phys 134:124302 (10.1063/1.3569564) / J Chem Phys by S De (2011)
  56. Willand A, Gramzow M, Alireza Ghasemi S, Genovese L, Deutsch T, Reuter K, Goedecker S (2010) Structural metastability of endohedral silicon fullerenes. Phys Rev B 81:201405 (10.1103/PhysRevB.81.201405) / Phys Rev B by A Willand (2010)
  57. Gabriel MA, Genovese L, Krosnicki G, Lemaire O, Deutsch T, Franco AA (2010) Metallofullerenes as fuel cell electrocatalysts: a theoretical investigation of adsorbates on C5 9Pt. Phys Chem Chem Phys 12:9406 (10.1039/b927111b) / Phys Chem Chem Phys by MA Gabriel (2010)
  58. De S, Willand A, Amsler M, Pochet P, Genovese L, Goedecker S (2011) Energy landscape of fullerene materials: a comparison of boron to boron nitride and carbon. Phys Rev Lett 106:225502 (10.1103/PhysRevLett.106.225502) / Phys Rev Lett by S De (2011)
  59. Amsler M, Flores-Livas JA, Lehtovaara L, Balima F, Ghasemi SA, Machon D, Pailhès S, Willand A, Caliste D, Botti S, San Miguel A, Goedecker S, Marques MAL (2012) Crystal structure of cold compressed graphite. Phys Rev Lett 108:065501 (10.1103/PhysRevLett.108.065501) / Phys Rev Lett by M Amsler (2012)
  60. Roy S, Goedecker S, Field MJ, Penev E (2009) A minima hopping study of all-atom protein folding and structure prediction. J Phys Chem B 113:7315 (10.1021/jp8106793) / J Phys Chem B by S Roy (2009)
  61. Amsler M, Goedecker S (2010) Crystal structure prediction using the minima hopping method. J Chem Phys 133:224104 (10.1063/1.3512900) / J Chem Phys by M Amsler (2010)
  62. Amsler M, Flores-Livas JA, Huan TD, Botti S, Marques MAL, Goedecker S (2012) Novel structural motifs in low energy phases of LiAlH4. Phys Rev Lett 108:205505 (10.1103/PhysRevLett.108.205505) / Phys Rev Lett by M Amsler (2012)
  63. Flores-Livas JA, Amsler M, Lenosky TJ, Lehtovaara L, Botti S, Marques MAL, Goedecker S (2012) High-pressure structures of disilane and their superconducting properties. Phys Rev Lett 108:117004 (10.1103/PhysRevLett.108.117004) / Phys Rev Lett by JA Flores-Livas (2012)
  64. Roy S, Goedecker S, Hellmann V (2008) Bell–Evans–Polanyi principle for molecular dynamics trajectories and its implications for global optimization. Phys Rev E 77:056707 (10.1103/PhysRevE.77.056707) / Phys Rev E by S Roy (2008)
  65. Wang S, Petzold V, Tripkovic V, Kleis J, Howalt JG, Skúlason E, Fernández EM, Hvolbæk B, Jones G, Toftelund A, Falsig H, Björketun M, Studt F, Abild-Pedersen F, Rossmeisl J, Nørskov JK, Bligaard T (2011) Universal transition state scaling relations for (de)hydrogenation over transition metals. Phys Chem Chem Phys 13:20760 (10.1039/c1cp20547a) / Phys Chem Chem Phys by S Wang (2011)
  66. Peterson AA, Nørskov JK (2012) Activity descriptors for CO2 electroreduction to methane on transition-metal catalysts. J Phys Chem Lett 3:251 (10.1021/jz201461p) / J Phys Chem Lett by AA Peterson (2012)
  67. Besenbacher F, Nørskov JK (1993) Oxygen chemisorption on metal surfaces: general trends for Cu, Ni and Ag. Prog Surf Sci 44:5 (10.1016/0079-6816(93)90006-H) / Prog Surf Sci by F Besenbacher (1993)
  68. Bahn SR, Jacobsen KW (2002) An object-oriented scripting interface to a legacy electronic structure code. Comput Sci Eng 4:56 (10.1109/5992.998641) / Comput Sci Eng by SR Bahn (2002)
  69. Durand WJ, Peterson AA, Studt F, Abild-Pedersen F, Nørskov J. K (2011) Structure effects on the energetics of the electrochemical reduction of CO2 by copper surfaces. Surf Sci 605:1354 (10.1016/j.susc.2011.04.028) / Surf Sci by WJ Durand (2011)
  70. Car R, Parrinello M (1985) Unified approach for molecular dynamics and density-functional theory. Phys Rev Lett 55:2471 (10.1103/PhysRevLett.55.2471) / Phys Rev Lett by R Car (1985)
Dates
Type When
Created 11 years, 10 months ago (Oct. 21, 2013, 3:33 p.m.)
Deposited 6 years, 3 months ago (June 1, 2019, 7:26 a.m.)
Indexed 4 weeks, 1 day ago (Aug. 7, 2025, 4:52 p.m.)
Issued 11 years, 10 months ago (Oct. 22, 2013)
Published 11 years, 10 months ago (Oct. 22, 2013)
Published Online 11 years, 10 months ago (Oct. 22, 2013)
Published Print 11 years, 7 months ago (Feb. 1, 2014)
Funders 0

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@article{Peterson_2013, title={Global Optimization of Adsorbate–Surface Structures While Preserving Molecular Identity}, volume={57}, ISSN={1572-9028}, url={http://dx.doi.org/10.1007/s11244-013-0161-8}, DOI={10.1007/s11244-013-0161-8}, number={1–4}, journal={Topics in Catalysis}, publisher={Springer Science and Business Media LLC}, author={Peterson, Andrew A.}, year={2013}, month=oct, pages={40–53} }