DOI: 10.1021/jz301182a. Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation Exchange

Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation Exchange–Correlation Functional, M06-L

10.1021/jz301182a

Crossref journal-article

American Chemical Society (ACS)

The Journal of Physical Chemistry Letters (316)

Bibliography

Luo, S., Zhao, Y., & Truhlar, D. G. (2012). Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation ExchangeâCorrelation Functional, M06-L. The Journal of Physical Chemistry Letters, 3(20), 2975â2979.

Authors 3

Sijie Luo (first)
Yan Zhao (additional)
Donald G. Truhlar (additional)

References 39 Referenced 67

10.1103/PhysRev.140.A1133 / Phys. Rev. by Kohn W. (1965)
10.1016/j.susc.2007.01.052 / Surf. Sci. by Abild-Pedersen F. (2007)
10.1103/PhysRevB.77.085414 / Phys. Rev. B by Alaei M. (2008)
10.1016/j.susc.2004.10.015 / Surf. Sci. by Doll K. (2004)
10.1021/jp002302t / J. Phys. Chem. B by Feibelman P. J. (2001)
10.1038/nmat2806 / Nat. Mater. by Schimka L. (2010)
10.1103/PhysRevB.76.195440 / Phys. Rev. B by Stroppa A. (2007)
10.1016/S0013-4686(99)00052-3 / Electrochim. Acta by Lee S. J. (1999)
10.1006/jcat.2000.3136 / J. Catal. by Christoffersen E. (2001)
10.1016/S0013-4686(03)00538-3 / Electrochim. Acta by Liu P. (2003)
10.1016/j.electacta.2010.05.068 / Electrochim. Acta by Modestov A. D. (2010)
10.1088/1367-2630/10/6/063020 / New. J. Phys. by Stroppa A. (2008)
10.1103/PhysRevB.83.121410 / Phys. Rev. B by Sun J. W. (2011)
10.1103/PhysRevLett.103.026403 / Phys. Rev. Lett. by Perdew J. P. (2009)
10.1063/1.2370993 / J. Chem. Phys. by Zhao Y. (2006)
10.1063/1.2912068 / J. Chem. Phys. by Zhao Y. (2008)
10.1021/jz200616w / J. Phys. Chem. Lett. by Peverati R. (2011)
10.1103/PhysRevLett.100.136406 / Phys. Rev. Lett. by Perdew J. P. (2008)
10.1063/1.3698285 / J. Chem. Phys. by Peverati R. (2012)
10.1016/0927-0256(96)00008-0 / Comput. Mater. Sci. by Kresse G. (1996)
10.1103/PhysRevB.54.11169 / Phys. Rev. B by Kresse G. (1996)
10.1103/PhysRevB.50.17953 / Phys. Rev. B by Blochl P. E. (1994)
10.1103/PhysRevB.59.1758 / Phys. Rev. B by Kresse G. (1999)
10.1103/PhysRevLett.77.3865 / Phys. Rev. Lett. by Perdew J. P. (1996)
10.1103/PhysRevB.59.7413 / Phys. Rev. B by Hammer B. (1999)
10.1103/PhysRevLett.91.146401 / Phys. Rev. Lett. by Tao J. M. (2003)
10.1103/PhysRevLett.82.2544 / Phys. Rev. Lett. by Perdew J. P. (1999)
10.1021/ct3002656 / J. Chem. Theory Comput. by Peverati R. (2012)
10.1021/ja903069x / J. Am. Chem. Soc. by Ferrighi L. (2009)
10.1063/1.3190492 / J. Chem. Phys. by Mantina M. (2009)
10.1103/PhysRevLett.108.126101 / Phys. Rev. Lett. by Vilhelmsen L. B. (2012)
10.1063/1.3382342 / J. Chem. Phys. by Yang K. (2010)
10.1063/1.3624529 / J. Chem. Phys. by Ferrighi L. (2011)
10.1021/jp210869r / J. Phys. Chem. C by Ferrighi L. (2012)
10.1021/jz9002422 / J. Phys. Chem. Lett. by Madsen G. K. H. (2010)
10.1103/PhysRevB.86.085405 / Phys. Rev. B by Andersen M. (2012)
10.1063/1.470829 / J. Chem. Phys. by Becke A. D. (1996)
10.1021/jp050536c / J. Phys. Chem. A by Zhao Y. (2005)
10.1016/S0039-6028(98)00363-X / Surf. Sci. by Vitos L. (1998)

Dates

Type	When
Created	12 years, 11 months ago (Sept. 26, 2012, 12:14 p.m.)
Deposited	2 years, 4 months ago (April 13, 2023, 3:38 p.m.)
Indexed	4 months ago (May 1, 2025, 3:31 a.m.)
Issued	12 years, 11 months ago (Oct. 1, 2012)
Published	12 years, 11 months ago (Oct. 1, 2012)
Published Online	12 years, 11 months ago (Oct. 1, 2012)
Published Print	12 years, 10 months ago (Oct. 18, 2012)

Funders 0

None

BibTeX

@article{Luo_2012, title={Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation Exchange–Correlation Functional, M06-L}, volume={3}, ISSN={1948-7185}, url={http://dx.doi.org/10.1021/jz301182a}, DOI={10.1021/jz301182a}, number={20}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Luo, Sijie and Zhao, Yan and Truhlar, Donald G.}, year={2012}, month=oct, pages={2975–2979} }

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      "DOI": "10.1038/nmat2806",
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      "author": "Schimka L.",
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      "journal-title": "Nat. Mater."
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      "key": "ref7/cit7",
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      "DOI": "10.1103/PhysRevB.76.195440",
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      "author": "Stroppa A.",
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      "first-page": "3283",
      "DOI": "10.1016/S0013-4686(99)00052-3",
      "volume": "44",
      "author": "Lee S. J.",
      "year": "1999",
      "journal-title": "Electrochim. Acta"
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      "DOI": "10.1006/jcat.2000.3136",
      "volume": "199",
      "author": "Christoffersen E.",
      "year": "2001",
      "journal-title": "J. Catal."
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    {
      "key": "ref10/cit10",
      "doi-asserted-by": "crossref",
      "first-page": "3731",
      "DOI": "10.1016/S0013-4686(03)00538-3",
      "volume": "48",
      "author": "Liu P.",
      "year": "2003",
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    {
      "key": "ref11/cit11",
      "doi-asserted-by": "crossref",
      "first-page": "6073",
      "DOI": "10.1016/j.electacta.2010.05.068",
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      "author": "Modestov A. D.",
      "year": "2010",
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    {
      "key": "ref12/cit12",
      "doi-asserted-by": "crossref",
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      "volume": "10",
      "author": "Stroppa A.",
      "year": "2008",
      "journal-title": "New. J. Phys."
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    {
      "key": "ref13/cit13",
      "doi-asserted-by": "crossref",
      "first-page": "121410",
      "DOI": "10.1103/PhysRevB.83.121410",
      "volume": "83",
      "author": "Sun J. W.",
      "year": "2011",
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    {
      "key": "ref14/cit14",
      "doi-asserted-by": "crossref",
      "first-page": "026403",
      "DOI": "10.1103/PhysRevLett.103.026403",
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      "year": "2009",
      "journal-title": "Phys. Rev. Lett."
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    {
      "key": "ref15/cit15",
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      "DOI": "10.1063/1.2370993",
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      "author": "Zhao Y.",
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      "journal-title": "J. Chem. Phys."
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    {
      "key": "ref16/cit16",
      "doi-asserted-by": "crossref",
      "first-page": "184109",
      "DOI": "10.1063/1.2912068",
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      "author": "Zhao Y.",
      "year": "2008",
      "journal-title": "J. Chem. Phys."
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    {
      "key": "ref17/cit17",
      "doi-asserted-by": "crossref",
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      "author": "Peverati R.",
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      "DOI": "10.1063/1.3698285",
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      "DOI": "10.1016/0927-0256(96)00008-0",
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    {
      "key": "ref21/cit21",
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    {
      "key": "ref22/cit22",
      "doi-asserted-by": "crossref",
      "first-page": "17953",
      "DOI": "10.1103/PhysRevB.50.17953",
      "volume": "50",
      "author": "Blochl P. E.",
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      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref23/cit23",
      "doi-asserted-by": "crossref",
      "first-page": "1758",
      "DOI": "10.1103/PhysRevB.59.1758",
      "volume": "59",
      "author": "Kresse G.",
      "year": "1999",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref24/cit24",
      "doi-asserted-by": "crossref",
      "first-page": "3865",
      "DOI": "10.1103/PhysRevLett.77.3865",
      "volume": "77",
      "author": "Perdew J. P.",
      "year": "1996",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref25/cit25",
      "doi-asserted-by": "crossref",
      "first-page": "7413",
      "DOI": "10.1103/PhysRevB.59.7413",
      "volume": "59",
      "author": "Hammer B.",
      "year": "1999",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref26/cit26",
      "doi-asserted-by": "crossref",
      "first-page": "146401",
      "DOI": "10.1103/PhysRevLett.91.146401",
      "volume": "91",
      "author": "Tao J. M.",
      "year": "2003",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref27/cit27",
      "doi-asserted-by": "crossref",
      "first-page": "2544",
      "DOI": "10.1103/PhysRevLett.82.2544",
      "volume": "82",
      "author": "Perdew J. P.",
      "year": "1999",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref28/cit28",
      "doi-asserted-by": "crossref",
      "first-page": "2310",
      "DOI": "10.1021/ct3002656",
      "volume": "8",
      "author": "Peverati R.",
      "year": "2012",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "ref29/cit29",
      "doi-asserted-by": "crossref",
      "first-page": "10605",
      "DOI": "10.1021/ja903069x",
      "volume": "131",
      "author": "Ferrighi L.",
      "year": "2009",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref30/cit30",
      "doi-asserted-by": "crossref",
      "first-page": "064706",
      "DOI": "10.1063/1.3190492",
      "volume": "131",
      "author": "Mantina M.",
      "year": "2009",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref31/cit31",
      "doi-asserted-by": "crossref",
      "first-page": "126101",
      "DOI": "10.1103/PhysRevLett.108.126101",
      "volume": "108",
      "author": "Vilhelmsen L. B.",
      "year": "2012",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref32/cit32",
      "doi-asserted-by": "crossref",
      "first-page": "164117",
      "DOI": "10.1063/1.3382342",
      "volume": "132",
      "author": "Yang K.",
      "year": "2010",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref33/cit33",
      "doi-asserted-by": "crossref",
      "first-page": "084704",
      "DOI": "10.1063/1.3624529",
      "volume": "135",
      "author": "Ferrighi L.",
      "year": "2011",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref34/cit34",
      "doi-asserted-by": "crossref",
      "first-page": "7374",
      "DOI": "10.1021/jp210869r",
      "volume": "116",
      "author": "Ferrighi L.",
      "year": "2012",
      "journal-title": "J. Phys. Chem. C"
    },
    {
      "key": "ref35/cit35",
      "doi-asserted-by": "crossref",
      "first-page": "515",
      "DOI": "10.1021/jz9002422",
      "volume": "1",
      "author": "Madsen G. K. H.",
      "year": "2010",
      "journal-title": "J. Phys. Chem. Lett."
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      "key": "ref36/cit36",
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      "first-page": "085405",
      "DOI": "10.1103/PhysRevB.86.085405",
      "volume": "86",
      "author": "Andersen M.",
      "year": "2012",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref37/cit37",
      "doi-asserted-by": "crossref",
      "first-page": "1040",
      "DOI": "10.1063/1.470829",
      "volume": "104",
      "author": "Becke A. D.",
      "year": "1996",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref38/cit38",
      "doi-asserted-by": "crossref",
      "first-page": "5656",
      "DOI": "10.1021/jp050536c",
      "volume": "109",
      "author": "Zhao Y.",
      "year": "2005",
      "journal-title": "J. Phys. Chem. A"
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      "first-page": "186",
      "DOI": "10.1016/S0039-6028(98)00363-X",
      "volume": "411",
      "author": "Vitos L.",
      "year": "1998",
      "journal-title": "Surf. Sci."
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