DOI: 10.1016/j.susc.2018.11.019. An electronic structure descriptor for oxygen reactivity at metal and metal-oxide surfaces

An electronic structure descriptor for oxygen reactivity at metal and metal-oxide surfaces

10.1016/j.susc.2018.11.019

Crossref journal-article

Elsevier BV

Surface Science (78)

Bibliography

Dickens, C. F., Montoya, J. H., Kulkarni, A. R., Bajdich, M., & NÃ¸rskov, J. K. (2019). An electronic structure descriptor for oxygen reactivity at metal and metal-oxide surfaces. Surface Science, 681, 122â129.

Authors 5

Colin F. Dickens (first)
Joseph H. Montoya (additional)
Ambarish R. Kulkarni (additional)
Michal Bajdich (additional)
Jens K. Nørskov (additional)

References 46 Referenced 202

10.1038/376238a0 / Nature / Why gold is the noblest of all the metals by Hammer (1995)
10.1016/0039-6028(96)80007-0 / Surf. Sci. / Electronic factors determining the reactivity of metal surfaces by Hammer (1995)
10.1016/S0360-0564(02)45013-4 / Adv. Catal. / Theoretical surface science and catalysis — calculations and concepts by Hammer (2000)
10.1038/nmat1223 / Nat. Mater. / Alloy catalysts designed from first principles by Greeley (2004)
10.1063/1.1737365 / J. Chem. Phys. / Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals by Kitchin (2004)
10.1103/PhysRevLett.81.2819 / Phys. Rev. Lett. / Effect of strain on the reactivity of metal surfaces by Mavrikakis (1998)
10.1021/jp811185g / J. Phys. Chem. C / Trends in CO oxidation rates for metal nanoparticles and close-packed, stepped, and kinked surfaces by Jiang (2009)
10.1103/PhysRevLett.99.016105 / Phys. Rev. Lett. / Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces by Abild-Pedersen (2007)
10.1038/nchem.121 / Nat. Chem. / Towards the computational design of solid catalysts by Nørskov (2009)
10.1016/j.jcat.2004.02.034 / J. Catal. / The Brønsted–Evans–Polanyi relation and the volcano curve in heterogeneous catalysis by Bligaard (2004)
10.1002/anie.201402958 / Angew. Chemie Int. Ed. / Fast prediction of adsorption properties for platinum nanocatalysts with generalized coordination numbers by Calle-Vallejo (2014)
10.1038/nchem.2226 / Nat. Chem. / Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers by Calle-Vallejo (2015)
10.1126/science.aab3501 / Science / Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors by Calle-Vallejo (2015)
10.1002/cctc.201701841 / ChemCatChem. / Structure-sensitive scaling relations: adsorption energies from surface site stability by Roling (2018)
10.1103/PhysRevLett.118.036101 / Phys. Rev. Lett. / Orbitalwise coordination number for predicting adsorption properties of metal nanocatalysts by Ma (2017)
10.1021/acscombsci.8b00070 / ACS Comb. Sci. / Overcoming site heterogeneity in search of metal nanocatalysts by Wang (2018)
10.1021/acs.jpclett.7b00861 / J. Phys. Chem. Lett. / General structure–reactivity relationship for oxygen on transition-metal oxides by Fung (2017)
10.1038/s41929-018-0063-z / Nat. Catal. / A universal principle for a rational design of single-atom electrocatalysts by Xu (2018)
10.1021/acs.jpclett.8b01493 / J. Phys. Chem. Lett. / Bond-energy-integrated descriptor for oxygen electrocatalysis of transition metal oxides by Wu (2018)
10.1126/science.1212858 / Science / A perovskite oxide optimized for oxygen evolution catalysis from molecular orbital principles by Suntivich (2011)
10.1039/c2sc21601a / Chem. Sci. / Number of outer electrons as descriptor for adsorption processes on transition metals and their oxides by Calle-Vallejo (2013)
10.1063/1.4746117 / J. Chem. Phys. / Effects of strain, d-band filling, and oxidation state on the surface electronic structure and reactivity of 3d perovskite surfaces by Akhade (2012)
10.1021/jp310667r / J. Phys. Chem. C / Electronic origin of the surface reactivity of transition-metal-doped TiO 2 (110) by García-Mota (2013)
10.1016/j.catcom.2013.10.028 / Catal. Commun. / Relating the electronic structure and reactivity of the 3d transition metal monoxide surfaces by Xu (2014)
10.1063/1.4914093 / J. Chem. Phys. / Relationships between the surface electronic and chemical properties of doped 4d and 5d late transition metal dioxides by Xu (2015)
10.1126/science.1215081 / Science / Optimizing perovskites for the water splitting reaction by Vojvodic (2011)
10.1039/C7CP06539F / Phys. Chem. Chem. Phys. / Trends in adsorption of electrocatalytic water splitting intermediates on cubic ABO 3 oxides by Montoya (2018)
10.1126/science.1212858 / Science / A perovskite oxide optimized for oxygen evolution catalysis from molecular orbital principles by Suntivich (2011)
10.1039/c1ee02032c / Energy Environ. Sci. / Prediction of solid oxide fuel cell cathode activity with first-principles descriptors by Lee (2011)
10.1038/ncomms3439 / Nat. Commun. / Double perovskites as a family of highly active catalysts for oxygen evolution in alkaline solution by Grimaud (2013)
{'key': '10.1016/j.susc.2018.11.019_bib0031', 'article-title': 'Descriptors of oxygen-evolution activity for oxides: a statistical evaluation', 'author': 'Hong', 'year': '2015', 'journal-title': 'J. Phys. Chem. C'} / J. Phys. Chem. C / Descriptors of oxygen-evolution activity for oxides: a statistical evaluation by Hong (2015)
10.1039/C7EE02052J / Energy Environ. Sci. / Charge-transfer-energy-dependent oxygen evolution reaction mechanisms for perovskite oxides by Hong (2017)
10.1021/jp0133283 / J. Phys. Chem. B / Electronic structure of chemically-delithiated LiCoO 2 studied by electron energy-loss spectrometry by Graetz (2002)
10.1021/cm501480b / Chem. Mater. / Nonrigid band behavior of the electronic structure of LiCoO2 thin film during electrochemical Li deintercalation by Ensling (2014)
10.1002/cctc.201000397 / ChemCatChem / Universality in oxygen evolution electrocatalysis on oxide surfaces by Man (2011)
10.1038/nmat4760 / Nat. Mater. / Understanding trends in CH bond activation in heterogeneous catalysis by Latimer (2017)
10.1126/science.aad4998 / Science / Combining theory and experiment in electrocatalysis: Insights into materials design by Seh (2017)
10.1088/0953-8984/21/39/395502 / J. Phys. Condens. Matter / QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials by Giannozzi (2009)
10.1109/5992.998641 / Comput. Sci. Eng / An object-oriented scripting interface to a legacy electronic structure code by Bahn (2002)
10.1103/PhysRevB.59.7413 / Phys. Rev. B / Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals by Hammer (1999)
10.1103/PhysRevB.85.235149 / Phys. Rev. B / Density functionals for surface science: exchange-correlation model development with Bayesian error estimation by Wellendorff (2012)
10.1016/j.chemphys.2005.05.038 / Chem. Phys. / Electrolysis of water on (oxidized) metal surfaces by Rossmeisl (2005)
10.1016/j.jelechem.2006.11.008 / J. Electroanal. Chem. / Electrolysis of water on oxide surfaces by Rossmeisl (2007)
10.1021/acs.jpcc.7b03481 / J. Phys. Chem. C / A theoretical investigation into the role of surface defects for oxygen evolution on RuO 2 by Dickens (2017)
10.1107/S0021889811038970 / J. Appl. Crystallogr. / VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data by Momma (2011)
10.1109/MCSE.2007.55 / Comput. Sci. Eng. / Matplotlib: a 2D graphics environment by Hunter (2007)

Dates

Type	When
Created	6 years, 8 months ago (Dec. 1, 2018, 11:02 a.m.)
Deposited	1 year, 1 month ago (July 12, 2024, 7:04 p.m.)
Indexed	1 week, 3 days ago (Aug. 12, 2025, 5:41 p.m.)
Issued	6 years, 5 months ago (March 1, 2019)
Published	6 years, 5 months ago (March 1, 2019)
Published Print	6 years, 5 months ago (March 1, 2019)

Funders 3

U.S. Department of Energy 10.13039/100000015
Region: Americas
gov (National government)
Labels8
1. Energy Department
2. Department of Energy
3. United States Department of Energy
4. ENERGY.GOV
5. US Department of Energy
6. USDOE
7. DOE
8. USADOE
Awards1
1. DE-SC0008685
Office of Science 10.13039/100006132
Region: Americas
gov (National government)
Labels8
1. U.S. DOE Office of Science
2. DOE Office of Science
3. DOE's Office of Science
4. Department of Energy's (DOE's) Office of Science
5. The DOE Office of Science
6. U.S. Department of Energy Office of Science
7. U.S. Dept. of Energy Office of Science
8. SC
Awards1
1. DE-AC02-05CH11231
National Science Foundation 10.13039/100000001
Region: Americas
gov (National government)
Labels4
1. U.S. National Science Foundation
2. NSF
3. US NSF
4. USA NSF
Awards1
1. DGE-114747

BibTeX

@article{Dickens_2019, title={An electronic structure descriptor for oxygen reactivity at metal and metal-oxide surfaces}, volume={681}, ISSN={0039-6028}, url={http://dx.doi.org/10.1016/j.susc.2018.11.019}, DOI={10.1016/j.susc.2018.11.019}, journal={Surface Science}, publisher={Elsevier BV}, author={Dickens, Colin F. and Montoya, Joseph H. and Kulkarni, Ambarish R. and Bajdich, Michal and Nørskov, Jens K.}, year={2019}, month=mar, pages={122–129} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        12
      ]
    ],
    "date-time": "2025-08-12T21:41:57Z",
    "timestamp": 1755034917842,
    "version": "3.37.3"
  },
  "reference-count": 46,
  "publisher": "Elsevier BV",
  "license": [
    {
      "start": {
        "date-parts": [
          [
            2019,
            3,
            1
          ]
        ],
        "date-time": "2019-03-01T00:00:00Z",
        "timestamp": 1551398400000
      },
      "content-version": "tdm",
      "delay-in-days": 0,
      "URL": "https://www.elsevier.com/tdm/userlicense/1.0/"
    },
    {
      "start": {
        "date-parts": [
          [
            2019,
            12,
            7
          ]
        ],
        "date-time": "2019-12-07T00:00:00Z",
        "timestamp": 1575676800000
      },
      "content-version": "am",
      "delay-in-days": 281,
      "URL": "http://www.elsevier.com/open-access/userlicense/1.0/"
    }
  ],
  "funder": [
    {
      "DOI": "10.13039/100000015",
      "name": "U.S. Department of Energy",
      "doi-asserted-by": "publisher",
      "award": [
        "DE-SC0008685"
      ],
      "id": [
        {
          "id": "10.13039/100000015",
          "id-type": "DOI",
          "asserted-by": "publisher"
        }
      ]
    },
    {
      "DOI": "10.13039/100006132",
      "name": "Office of Science",
      "doi-asserted-by": "publisher",
      "award": [
        "DE-AC02-05CH11231"
      ],
      "id": [
        {
          "id": "10.13039/100006132",
          "id-type": "DOI",
          "asserted-by": "publisher"
        }
      ]
    },
    {
      "DOI": "10.13039/100000001",
      "name": "National Science Foundation",
      "doi-asserted-by": "publisher",
      "award": [
        "DGE-114747"
      ],
      "id": [
        {
          "id": "10.13039/100000001",
          "id-type": "DOI",
          "asserted-by": "publisher"
        }
      ]
    }
  ],
  "content-domain": {
    "domain": [
      "elsevier.com",
      "sciencedirect.com"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        2019,
        3
      ]
    ]
  },
  "DOI": "10.1016/j.susc.2018.11.019",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2018,
        12,
        1
      ]
    ],
    "date-time": "2018-12-01T16:02:38Z",
    "timestamp": 1543680158000
  },
  "page": "122-129",
  "update-policy": "https://doi.org/10.1016/elsevier_cm_policy",
  "source": "Crossref",
  "is-referenced-by-count": 202,
  "special_numbering": "C",
  "title": "An electronic structure descriptor for oxygen reactivity at metal and metal-oxide surfaces",
  "prefix": "10.1016",
  "volume": "681",
  "author": [
    {
      "ORCID": "https://orcid.org/0000-0002-6151-0755",
      "authenticated-orcid": false,
      "given": "Colin F.",
      "family": "Dickens",
      "sequence": "first",
      "affiliation": []
    },
    {
      "given": "Joseph H.",
      "family": "Montoya",
      "sequence": "additional",
      "affiliation": []
    },
    {
      "ORCID": "https://orcid.org/0000-0001-9834-8264",
      "authenticated-orcid": false,
      "given": "Ambarish R.",
      "family": "Kulkarni",
      "sequence": "additional",
      "affiliation": []
    },
    {
      "given": "Michal",
      "family": "Bajdich",
      "sequence": "additional",
      "affiliation": []
    },
    {
      "given": "Jens K.",
      "family": "N\u00f8rskov",
      "sequence": "additional",
      "affiliation": []
    }
  ],
  "member": "78",
  "reference": [
    {
      "key": "10.1016/j.susc.2018.11.019_bib0001",
      "doi-asserted-by": "crossref",
      "first-page": "238",
      "DOI": "10.1038/376238a0",
      "article-title": "Why gold is the noblest of all the metals",
      "volume": "376",
      "author": "Hammer",
      "year": "1995",
      "journal-title": "Nature"
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0002",
      "doi-asserted-by": "crossref",
      "first-page": "211",
      "DOI": "10.1016/0039-6028(96)80007-0",
      "article-title": "Electronic factors determining the reactivity of metal surfaces",
      "volume": "343",
      "author": "Hammer",
      "year": "1995",
      "journal-title": "Surf. Sci."
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0003",
      "doi-asserted-by": "crossref",
      "first-page": "71",
      "DOI": "10.1016/S0360-0564(02)45013-4",
      "article-title": "Theoretical surface science and catalysis \u2014 calculations and concepts",
      "volume": "45",
      "author": "Hammer",
      "year": "2000",
      "journal-title": "Adv. Catal."
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0004",
      "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": "Nat. Mater."
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0005",
      "doi-asserted-by": "crossref",
      "first-page": "10240",
      "DOI": "10.1063/1.1737365",
      "article-title": "Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals",
      "volume": "120",
      "author": "Kitchin",
      "year": "2004",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0006",
      "doi-asserted-by": "crossref",
      "first-page": "2819",
      "DOI": "10.1103/PhysRevLett.81.2819",
      "article-title": "Effect of strain on the reactivity of metal surfaces",
      "volume": "81",
      "author": "Mavrikakis",
      "year": "1998",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0007",
      "doi-asserted-by": "crossref",
      "first-page": "10548",
      "DOI": "10.1021/jp811185g",
      "article-title": "Trends in CO oxidation rates for metal nanoparticles and close-packed, stepped, and kinked surfaces",
      "volume": "113",
      "author": "Jiang",
      "year": "2009",
      "journal-title": "J. Phys. Chem. C"
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0008",
      "doi-asserted-by": "crossref",
      "DOI": "10.1103/PhysRevLett.99.016105",
      "article-title": "Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces",
      "volume": "99",
      "author": "Abild-Pedersen",
      "year": "2007",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0009",
      "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": "Nat. Chem."
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0010",
      "doi-asserted-by": "crossref",
      "first-page": "206",
      "DOI": "10.1016/j.jcat.2004.02.034",
      "article-title": "The Br\u00f8nsted\u2013Evans\u2013Polanyi relation and the volcano curve in heterogeneous catalysis",
      "volume": "224",
      "author": "Bligaard",
      "year": "2004",
      "journal-title": "J. Catal."
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0011",
      "doi-asserted-by": "crossref",
      "first-page": "8316",
      "DOI": "10.1002/anie.201402958",
      "article-title": "Fast prediction of adsorption properties for platinum nanocatalysts with generalized coordination numbers",
      "volume": "53",
      "author": "Calle-Vallejo",
      "year": "2014",
      "journal-title": "Angew. Chemie Int. Ed."
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0012",
      "doi-asserted-by": "crossref",
      "first-page": "403",
      "DOI": "10.1038/nchem.2226",
      "article-title": "Introducing structural sensitivity into adsorption\u2013energy scaling relations by means of coordination numbers",
      "volume": "7",
      "author": "Calle-Vallejo",
      "year": "2015",
      "journal-title": "Nat. Chem."
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0013",
      "doi-asserted-by": "crossref",
      "first-page": "185",
      "DOI": "10.1126/science.aab3501",
      "article-title": "Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors",
      "volume": "350",
      "author": "Calle-Vallejo",
      "year": "2015",
      "journal-title": "Science"
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0014",
      "doi-asserted-by": "crossref",
      "first-page": "1643",
      "DOI": "10.1002/cctc.201701841",
      "article-title": "Structure-sensitive scaling relations: adsorption energies from surface site stability",
      "volume": "10",
      "author": "Roling",
      "year": "2018",
      "journal-title": "ChemCatChem."
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0015",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1103/PhysRevLett.118.036101",
      "article-title": "Orbitalwise coordination number for predicting adsorption properties of metal nanocatalysts",
      "volume": "118",
      "author": "Ma",
      "year": "2017",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0016",
      "doi-asserted-by": "crossref",
      "first-page": "567",
      "DOI": "10.1021/acscombsci.8b00070",
      "article-title": "Overcoming site heterogeneity in search of metal nanocatalysts",
      "volume": "20",
      "author": "Wang",
      "year": "2018",
      "journal-title": "ACS Comb. Sci."
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0017",
      "doi-asserted-by": "crossref",
      "first-page": "2206",
      "DOI": "10.1021/acs.jpclett.7b00861",
      "article-title": "General structure\u2013reactivity relationship for oxygen on transition-metal oxides",
      "author": "Fung",
      "year": "2017",
      "journal-title": "J. Phys. Chem. Lett."
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0018",
      "doi-asserted-by": "crossref",
      "first-page": "339",
      "DOI": "10.1038/s41929-018-0063-z",
      "article-title": "A universal principle for a rational design of single-atom electrocatalysts",
      "volume": "1",
      "author": "Xu",
      "year": "2018",
      "journal-title": "Nat. Catal."
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0019",
      "doi-asserted-by": "crossref",
      "first-page": "3387",
      "DOI": "10.1021/acs.jpclett.8b01493",
      "article-title": "Bond-energy-integrated descriptor for oxygen electrocatalysis of transition metal oxides",
      "volume": "9",
      "author": "Wu",
      "year": "2018",
      "journal-title": "J. Phys. Chem. Lett."
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0020",
      "doi-asserted-by": "crossref",
      "first-page": "1383",
      "DOI": "10.1126/science.1212858",
      "article-title": "A perovskite oxide optimized for oxygen evolution catalysis from molecular orbital principles",
      "volume": "334",
      "author": "Suntivich",
      "year": "2011",
      "journal-title": "Science"
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0021",
      "doi-asserted-by": "crossref",
      "first-page": "1245",
      "DOI": "10.1039/c2sc21601a",
      "article-title": "Number of outer electrons as descriptor for adsorption processes on transition metals and their oxides",
      "volume": "4",
      "author": "Calle-Vallejo",
      "year": "2013",
      "journal-title": "Chem. Sci."
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0022",
      "doi-asserted-by": "crossref",
      "DOI": "10.1063/1.4746117",
      "article-title": "Effects of strain, d-band filling, and oxidation state on the surface electronic structure and reactivity of 3d perovskite surfaces",
      "volume": "137",
      "author": "Akhade",
      "year": "2012",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0023",
      "doi-asserted-by": "crossref",
      "first-page": "460",
      "DOI": "10.1021/jp310667r",
      "article-title": "Electronic origin of the surface reactivity of transition-metal-doped TiO 2 (110)",
      "volume": "117",
      "author": "Garc\u00eda-Mota",
      "year": "2013",
      "journal-title": "J. Phys. Chem. C"
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0024",
      "doi-asserted-by": "crossref",
      "first-page": "60",
      "DOI": "10.1016/j.catcom.2013.10.028",
      "article-title": "Relating the electronic structure and reactivity of the 3d transition metal monoxide surfaces",
      "volume": "52",
      "author": "Xu",
      "year": "2014",
      "journal-title": "Catal. Commun."
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0025",
      "doi-asserted-by": "crossref",
      "DOI": "10.1063/1.4914093",
      "article-title": "Relationships between the surface electronic and chemical properties of doped 4d and 5d late transition metal dioxides",
      "volume": "142",
      "author": "Xu",
      "year": "2015",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0026",
      "doi-asserted-by": "crossref",
      "first-page": "1355",
      "DOI": "10.1126/science.1215081",
      "article-title": "Optimizing perovskites for the water splitting reaction",
      "volume": "1334",
      "author": "Vojvodic",
      "year": "2011",
      "journal-title": "Science"
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0027",
      "doi-asserted-by": "crossref",
      "first-page": "3813",
      "DOI": "10.1039/C7CP06539F",
      "article-title": "Trends in adsorption of electrocatalytic water splitting intermediates on cubic ABO 3 oxides",
      "volume": "20",
      "author": "Montoya",
      "year": "2018",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0028",
      "doi-asserted-by": "crossref",
      "first-page": "1383",
      "DOI": "10.1126/science.1212858",
      "article-title": "A perovskite oxide optimized for oxygen evolution catalysis from molecular orbital principles",
      "volume": "334",
      "author": "Suntivich",
      "year": "2011",
      "journal-title": "Science"
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0029",
      "doi-asserted-by": "crossref",
      "first-page": "3966",
      "DOI": "10.1039/c1ee02032c",
      "article-title": "Prediction of solid oxide fuel cell cathode activity with first-principles descriptors",
      "volume": "4",
      "author": "Lee",
      "year": "2011",
      "journal-title": "Energy Environ. Sci."
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0030",
      "doi-asserted-by": "crossref",
      "first-page": "2439",
      "DOI": "10.1038/ncomms3439",
      "article-title": "Double perovskites as a family of highly active catalysts for oxygen evolution in alkaline solution",
      "volume": "4",
      "author": "Grimaud",
      "year": "2013",
      "journal-title": "Nat. Commun."
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0031",
      "article-title": "Descriptors of oxygen-evolution activity for oxides: a statistical evaluation",
      "author": "Hong",
      "year": "2015",
      "journal-title": "J. Phys. Chem. C"
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0032",
      "doi-asserted-by": "crossref",
      "first-page": "2190",
      "DOI": "10.1039/C7EE02052J",
      "article-title": "Charge-transfer-energy-dependent oxygen evolution reaction mechanisms for perovskite oxides",
      "volume": "10",
      "author": "Hong",
      "year": "2017",
      "journal-title": "Energy Environ. Sci."
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0033",
      "doi-asserted-by": "crossref",
      "first-page": "1286",
      "DOI": "10.1021/jp0133283",
      "article-title": "Electronic structure of chemically-delithiated LiCoO 2 studied by electron energy-loss spectrometry",
      "volume": "106",
      "author": "Graetz",
      "year": "2002",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0034",
      "doi-asserted-by": "crossref",
      "first-page": "3948",
      "DOI": "10.1021/cm501480b",
      "article-title": "Nonrigid band behavior of the electronic structure of LiCoO2 thin film during electrochemical Li deintercalation",
      "volume": "26",
      "author": "Ensling",
      "year": "2014",
      "journal-title": "Chem. Mater."
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0035",
      "doi-asserted-by": "crossref",
      "first-page": "1159",
      "DOI": "10.1002/cctc.201000397",
      "article-title": "Universality in oxygen evolution electrocatalysis on oxide surfaces",
      "volume": "3",
      "author": "Man",
      "year": "2011",
      "journal-title": "ChemCatChem"
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0036",
      "doi-asserted-by": "crossref",
      "first-page": "225",
      "DOI": "10.1038/nmat4760",
      "article-title": "Understanding trends in CH bond activation in heterogeneous catalysis",
      "volume": "16",
      "author": "Latimer",
      "year": "2017",
      "journal-title": "Nat. Mater."
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0037",
      "doi-asserted-by": "crossref",
      "first-page": "eaad4998",
      "DOI": "10.1126/science.aad4998",
      "article-title": "Combining theory and experiment in electrocatalysis: Insights into materials design",
      "volume": "355",
      "author": "Seh",
      "year": "2017",
      "journal-title": "Science"
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0038",
      "doi-asserted-by": "crossref",
      "DOI": "10.1088/0953-8984/21/39/395502",
      "article-title": "QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials",
      "volume": "21",
      "author": "Giannozzi",
      "year": "2009",
      "journal-title": "J. Phys. Condens. Matter"
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0039",
      "doi-asserted-by": "crossref",
      "first-page": "56",
      "DOI": "10.1109/5992.998641",
      "article-title": "An object-oriented scripting interface to a legacy electronic structure code",
      "volume": "4",
      "author": "Bahn",
      "year": "2002",
      "journal-title": "Comput. Sci. Eng"
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0040",
      "doi-asserted-by": "crossref",
      "first-page": "7413",
      "DOI": "10.1103/PhysRevB.59.7413",
      "article-title": "Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals",
      "volume": "59",
      "author": "Hammer",
      "year": "1999",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0041",
      "doi-asserted-by": "crossref",
      "DOI": "10.1103/PhysRevB.85.235149",
      "article-title": "Density functionals for surface science: exchange-correlation model development with Bayesian error estimation",
      "volume": "85",
      "author": "Wellendorff",
      "year": "2012",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0043",
      "doi-asserted-by": "crossref",
      "first-page": "178",
      "DOI": "10.1016/j.chemphys.2005.05.038",
      "article-title": "Electrolysis of water on (oxidized) metal surfaces",
      "volume": "319",
      "author": "Rossmeisl",
      "year": "2005",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0044",
      "doi-asserted-by": "crossref",
      "first-page": "83",
      "DOI": "10.1016/j.jelechem.2006.11.008",
      "article-title": "Electrolysis of water on oxide surfaces",
      "volume": "607",
      "author": "Rossmeisl",
      "year": "2007",
      "journal-title": "J. Electroanal. Chem."
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0045",
      "doi-asserted-by": "crossref",
      "first-page": "18516",
      "DOI": "10.1021/acs.jpcc.7b03481",
      "article-title": "A theoretical investigation into the role of surface defects for oxygen evolution on RuO 2",
      "volume": "121",
      "author": "Dickens",
      "year": "2017",
      "journal-title": "J. Phys. Chem. C"
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0046",
      "doi-asserted-by": "crossref",
      "first-page": "1272",
      "DOI": "10.1107/S0021889811038970",
      "article-title": "VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data",
      "volume": "44",
      "author": "Momma",
      "year": "2011",
      "journal-title": "J. Appl. Crystallogr."
    },
    {
      "key": "10.1016/j.susc.2018.11.019_bib0047",
      "doi-asserted-by": "crossref",
      "first-page": "90",
      "DOI": "10.1109/MCSE.2007.55",
      "article-title": "Matplotlib: a 2D graphics environment",
      "volume": "9",
      "author": "Hunter",
      "year": "2007",
      "journal-title": "Comput. Sci. Eng."
    }
  ],
  "container-title": "Surface Science",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://api.elsevier.com/content/article/PII:S003960281830760X?httpAccept=text/xml",
      "content-type": "text/xml",
      "content-version": "vor",
      "intended-application": "text-mining"
    },
    {
      "URL": "https://api.elsevier.com/content/article/PII:S003960281830760X?httpAccept=text/plain",
      "content-type": "text/plain",
      "content-version": "vor",
      "intended-application": "text-mining"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        7,
        12
      ]
    ],
    "date-time": "2024-07-12T23:04:34Z",
    "timestamp": 1720825474000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://linkinghub.elsevier.com/retrieve/pii/S003960281830760X"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2019,
        3
      ]
    ]
  },
  "references-count": 46,
  "alternative-id": [
    "S003960281830760X"
  ],
  "URL": "http://dx.doi.org/10.1016/j.susc.2018.11.019",
  "relation": {},
  "ISSN": [
    "0039-6028"
  ],
  "subject": [],
  "container-title-short": "Surface Science",
  "published": {
    "date-parts": [
      [
        2019,
        3
      ]
    ]
  },
  "assertion": [
    {
      "value": "Elsevier",
      "name": "publisher",
      "label": "This article is maintained by"
    },
    {
      "value": "An electronic structure descriptor for oxygen reactivity at metal and metal-oxide surfaces",
      "name": "articletitle",
      "label": "Article Title"
    },
    {
      "value": "Surface Science",
      "name": "journaltitle",
      "label": "Journal Title"
    },
    {
      "value": "https://doi.org/10.1016/j.susc.2018.11.019",
      "name": "articlelink",
      "label": "CrossRef DOI link to publisher maintained version"
    },
    {
      "value": "article",
      "name": "content_type",
      "label": "Content Type"
    },
    {
      "value": "\u00a9 2018 Published by Elsevier B.V.",
      "name": "copyright",
      "label": "Copyright"
    }
  ]
}