DOI: 10.1021/jp9804998. Adsorption of Methanol on TiO<sub>2</sub>(110): A First-Principles Investigation

Adsorption of Methanol on TiO2(110): A First-Principles Investigation

10.1021/jp9804998

Crossref journal-article

American Chemical Society (ACS)

The Journal of Physical Chemistry B (316)

Bibliography

Bates, S. P., Gillan, M. J., & Kresse, G. (1998). Adsorption of Methanol on TiO2(110):â A First-Principles Investigation. The Journal of Physical Chemistry B, 102(11), 2017â2026.

Authors 3

S. P. Bates (first)
M. J. Gillan (additional)
G. Kresse (additional)

References 45 Referenced 121

10.1103/PhysRevB.55.15919 / Phys. Rev. B. by Lindan P. (1997)
10.1016/S0039-6028(97)00265-3 / Surf. Sci. by Bates S. (1997)
10.1103/PhysRevB.49.16721 / Phys. Rev. B by Ramamoorthy M. (1994)
{'key': 'jp9804998b00004/jp9804998b00004_1', 'first-page': 'L517', 'volume': '285', 'author': 'Manassidis I.', 'year': '1993', 'journal-title': 'Surf. Sci. Lett.'} / Surf. Sci. Lett. by Manassidis I. (1993)
10.1111/j.1151-2916.1994.tb07000.x / J. Am. Ceram. Soc. by Manassidis I. (1994)
10.1016/0039-6028(94)90321-2 / Surf. Sci. by Pugh S. (1994)
10.1103/PhysRevB.53.957 / Phys. Rev. B by Goniakowski J. (1996)
10.1142/S0218625X94000503 / Surf. Rev. Lett. by Manassidis I. (1994)
10.1016/0039-6028(95)00677-X / Surf. Sci. by Manassidis I. (1995)
10.1016/0009-2614(96)00934-7 / Chem. Phys. Lett. by Lindan P. (1996)
10.1039/a702103h / Faraday Discuss. by Lindan P. (1997)
10.1016/S0039-6028(96)01244-7 / Surf. Sci. by Kantorovich L. (1997)
10.1016/0039-6028(95)01252-4 / Surf. Sci. by Goniakowski J. (1996)
10.1016/S0039-6028(96)00870-9 / Surf. Sci. by Szymański M. (1996)
10.1103/PhysRevLett.78.495 / Phys. Rev. Lett. by Charlton G. (1997)
{'key': 'jp9804998b00016/jp9804998b00016_1', 'volume-title': 'Handbook of Chemistry and Physics', 'author': 'Lide D.', 'year': '1994', 'edition': '74'} / Handbook of Chemistry and Physics by Lide D. (1994)
10.1016/0039-6028(88)90321-4 / Surf. Sci. by Onishi H. (1988)
{'key': 'jp9804998b00018/jp9804998b00018_1', 'first-page': '1599', 'volume': '83', 'author': 'Ramis G.', 'year': '1987', 'journal-title': 'J. Chem. Soc., Faraday Trans. 1'} / J. Chem. Soc., Faraday Trans. 1 by Ramis G. (1987)
10.1021/la00073a017 / Langmuir by Suda Y. (1987)
{'key': 'jp9804998b00020/jp9804998b00020_1', 'first-page': '32', 'volume': '223', 'author': 'Kim K. S.', 'year': '1989', 'journal-title': 'Surf. Sci.'} / Surf. Sci. by Kim K. S. (1989)
10.1021/la00081a007 / Langmuir by Kim K. S. (1989)
{'key': 'jp9804998b00022/jp9804998b00022_1', 'first-page': '1022', 'volume': '90', 'author': 'Aas N.', 'year': '1994', 'journal-title': 'J. Chem. Soc., Faraday Trans.'} / J. Chem. Soc., Faraday Trans. by Aas N. (1994)
{'key': 'jp9804998b00023/jp9804998b00023_1', 'first-page': '2659', 'volume': '87', 'author': 'Hussein G. A. M.', 'year': '1991', 'journal-title': 'J. Chem. Soc., Faraday Trans.'} / J. Chem. Soc., Faraday Trans. by Hussein G. A. M. (1991)
10.1016/0021-9517(77)90266-4 / J. Catal. by Carrizosa I. (1977)
10.1016/0039-6028(95)00844-6 / Surf. Sci. by Kantorovich L. (1995)
10.1103/PhysRev.136.B864 / Phys. Rev. by Hohenberg P. (1964)
10.1103/PhysRev.140.A1133 / Phys. Rev. by Kohn W. (1965)
10.1103/RevModPhys.61.689 / Rev. Mod. Phys. by Jones R. (1989)
10.1007/978-94-011-3546-7_12 / Proc. NATO ASI on Computer Simulation in Materials Science, Aussois by Gillan (1991)
10.1103/RevModPhys.64.1045 / Rev. Mod. Phys. by Payne M. (1992)
10.1080/001075197182450 / Contemporary Phys. by Gillan M. (1997)
10.1103/PhysRevB.47.558 / Phys. Rev. B by Kresse G. (1993)
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.41.7892 / Phys. Rev. B by Vanderbilt D. (1990)
{'key': 'jp9804998b00036/jp9804998b00036_1', 'volume-title': 'Unpublished results', 'author': 'Kresse G.', 'year': '1996'} / Unpublished results by Kresse G. (1996)
10.1103/PhysRevB.3.3457 / Phys. Rev. B by Traylor J. (1971)
10.1103/PhysRevB.46.6671 / Phys. Rev. B by Perdew J. (1992)
10.1016/0009-2614(96)00989-X / Chem. Phys. Lett. by Andrews S. (1996)
10.1103/PhysRevB.13.5188 / Phys. Rev. B by Monkhorst H. (1976)
10.1016/0039-6028(94)00731-4 / Surf. Sci. by Mills G. (1995)
10.1103/PhysRev.159.98 / Phys. Rev. by Verlet L. (1967)
{'key': 'jp9804998b00045/jp9804998b00045_1', 'first-page': '2474', 'volume': '55', 'author': 'Car R.', 'year': '1985', 'journal-title': 'Phys. Rev. Lett.'} / Phys. Rev. Lett. by Car R. (1985)
{'key': 'jp9804998b00046/jp9804998b00046_1', 'volume-title': 'v. R. Ab initio Molecular Orbital Theory', 'author': 'Pople J. A.', 'year': '1986', 'edition': '5'} / v. R. Ab initio Molecular Orbital Theory by Pople J. A. (1986)
10.1021/j100062a009 / J. Phys. Chem. by Berkowitz J. (1994)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 1:26 a.m.)
Deposited	3 years, 11 months ago (Sept. 22, 2021, 1:17 a.m.)
Indexed	1 week, 1 day ago (Aug. 21, 2025, 1:53 p.m.)
Issued	27 years, 6 months ago (Feb. 18, 1998)
Published	27 years, 6 months ago (Feb. 18, 1998)
Published Online	27 years, 6 months ago (Feb. 18, 1998)
Published Print	27 years, 5 months ago (March 1, 1998)

Funders 0

None

BibTeX

@article{Bates_1998, title={Adsorption of Methanol on TiO2(110): A First-Principles Investigation}, volume={102}, ISSN={1520-5207}, url={http://dx.doi.org/10.1021/jp9804998}, DOI={10.1021/jp9804998}, number={11}, journal={The Journal of Physical Chemistry B}, publisher={American Chemical Society (ACS)}, author={Bates, S. P. and Gillan, M. J. and Kresse, G.}, year={1998}, month=feb, pages={2017–2026} }

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      "volume": "320",
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      "doi-asserted-by": "crossref",
      "first-page": "957",
      "DOI": "10.1103/PhysRevB.53.957",
      "volume": "53",
      "author": "Goniakowski J.",
      "year": "1996",
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    },
    {
      "key": "jp9804998b00008/jp9804998b00008_1",
      "doi-asserted-by": "crossref",
      "first-page": "491",
      "DOI": "10.1142/S0218625X94000503",
      "volume": "1",
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    },
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      "first-page": "258",
      "DOI": "10.1016/0039-6028(95)00677-X",
      "volume": "339",
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      "DOI": "10.1016/0009-2614(96)00934-7",
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      "year": "1996",
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    {
      "key": "jp9804998b00011/jp9804998b00011_1",
      "doi-asserted-by": "crossref",
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      "DOI": "10.1039/a702103h",
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      "doi-asserted-by": "crossref",
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      "journal-title": "Phys. Rev. Lett."
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    {
      "key": "jp9804998b00016/jp9804998b00016_1",
      "volume-title": "Handbook of Chemistry and Physics",
      "author": "Lide D.",
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      "first-page": "33",
      "DOI": "10.1016/0039-6028(88)90321-4",
      "volume": "193",
      "author": "Onishi H.",
      "year": "1988",
      "journal-title": "Surf. Sci."
    },
    {
      "key": "jp9804998b00018/jp9804998b00018_1",
      "first-page": "1599",
      "volume": "83",
      "author": "Ramis G.",
      "year": "1987",
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    },
    {
      "key": "jp9804998b00019/jp9804998b00019_1",
      "doi-asserted-by": "crossref",
      "first-page": "99",
      "DOI": "10.1021/la00073a017",
      "volume": "3",
      "author": "Suda Y.",
      "year": "1987",
      "journal-title": "Langmuir"
    },
    {
      "key": "jp9804998b00020/jp9804998b00020_1",
      "first-page": "32",
      "volume": "223",
      "author": "Kim K. S.",
      "year": "1989",
      "journal-title": "Surf. Sci."
    },
    {
      "key": "jp9804998b00021/jp9804998b00021_1",
      "doi-asserted-by": "crossref",
      "first-page": "533",
      "DOI": "10.1021/la00081a007",
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      "author": "Kim K. S.",
      "year": "1989",
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    {
      "key": "jp9804998b00022/jp9804998b00022_1",
      "first-page": "1022",
      "volume": "90",
      "author": "Aas N.",
      "year": "1994",
      "journal-title": "J. Chem. Soc., Faraday Trans."
    },
    {
      "key": "jp9804998b00023/jp9804998b00023_1",
      "first-page": "2659",
      "volume": "87",
      "author": "Hussein G. A. M.",
      "year": "1991",
      "journal-title": "J. Chem. Soc., Faraday Trans."
    },
    {
      "key": "jp9804998b00024/jp9804998b00024_1",
      "doi-asserted-by": "crossref",
      "first-page": "265",
      "DOI": "10.1016/0021-9517(77)90266-4",
      "volume": "49",
      "author": "Carrizosa I.",
      "year": "1977",
      "journal-title": "J. Catal."
    },
    {
      "key": "jp9804998b00025/jp9804998b00025_1",
      "doi-asserted-by": "crossref",
      "first-page": "239",
      "DOI": "10.1016/0039-6028(95)00844-6",
      "volume": "343",
      "author": "Kantorovich L.",
      "year": "1995",
      "journal-title": "Surf. Sci."
    },
    {
      "key": "jp9804998b00026/jp9804998b00026_1",
      "doi-asserted-by": "crossref",
      "first-page": "864",
      "DOI": "10.1103/PhysRev.136.B864",
      "volume": "136",
      "author": "Hohenberg P.",
      "year": "1964",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "jp9804998b00027/jp9804998b00027_1",
      "doi-asserted-by": "crossref",
      "first-page": "1133",
      "DOI": "10.1103/PhysRev.140.A1133",
      "volume": "140",
      "author": "Kohn W.",
      "year": "1965",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "jp9804998b00028/jp9804998b00028_1",
      "doi-asserted-by": "crossref",
      "first-page": "689",
      "DOI": "10.1103/RevModPhys.61.689",
      "volume": "61",
      "author": "Jones R.",
      "year": "1989",
      "journal-title": "Rev. Mod. Phys."
    },
    {
      "key": "jp9804998b00029/jp9804998b00029_1",
      "doi-asserted-by": "crossref",
      "first-page": "257",
      "DOI": "10.1007/978-94-011-3546-7_12",
      "volume-title": "Proc. NATO ASI on Computer Simulation in Materials Science, Aussois",
      "author": "Gillan",
      "year": "1991"
    },
    {
      "key": "jp9804998b00030/jp9804998b00030_1",
      "doi-asserted-by": "crossref",
      "first-page": "1045",
      "DOI": "10.1103/RevModPhys.64.1045",
      "volume": "64",
      "author": "Payne M.",
      "year": "1992",
      "journal-title": "Rev. Mod. Phys."
    },
    {
      "key": "jp9804998b00031/jp9804998b00031_1",
      "doi-asserted-by": "crossref",
      "first-page": "115",
      "DOI": "10.1080/001075197182450",
      "volume": "38",
      "author": "Gillan M.",
      "year": "1997",
      "journal-title": "Contemporary Phys."
    },
    {
      "key": "jp9804998b00032/jp9804998b00032_1",
      "doi-asserted-by": "crossref",
      "first-page": "C558",
      "DOI": "10.1103/PhysRevB.47.558",
      "volume": "47",
      "author": "Kresse G.",
      "year": "1993",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "jp9804998b00033/jp9804998b00033_1",
      "doi-asserted-by": "crossref",
      "first-page": "50",
      "DOI": "10.1016/0927-0256(96)00008-0",
      "volume": "6",
      "author": "Kresse G.",
      "year": "1996",
      "journal-title": "Comput. Mater. Sci."
    },
    {
      "key": "jp9804998b00034/jp9804998b00034_1",
      "doi-asserted-by": "crossref",
      "first-page": "11182",
      "DOI": "10.1103/PhysRevB.54.11169",
      "volume": "54",
      "author": "Kresse G.",
      "year": "1996",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "jp9804998b00035/jp9804998b00035_1",
      "doi-asserted-by": "crossref",
      "first-page": "7892",
      "DOI": "10.1103/PhysRevB.41.7892",
      "volume": "41",
      "author": "Vanderbilt D.",
      "year": "1990",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "jp9804998b00036/jp9804998b00036_1",
      "volume-title": "Unpublished results",
      "author": "Kresse G.",
      "year": "1996"
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    {
      "key": "jp9804998b00037/jp9804998b00037_1",
      "doi-asserted-by": "crossref",
      "first-page": "3457",
      "DOI": "10.1103/PhysRevB.3.3457",
      "volume": "3",
      "author": "Traylor J.",
      "year": "1971",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "jp9804998b00038/jp9804998b00038_1",
      "doi-asserted-by": "crossref",
      "first-page": "6671",
      "DOI": "10.1103/PhysRevB.46.6671",
      "volume": "46",
      "author": "Perdew J.",
      "year": "1992",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "jp9804998b00040/jp9804998b00040_1",
      "doi-asserted-by": "crossref",
      "first-page": "526",
      "DOI": "10.1016/0009-2614(96)00989-X",
      "volume": "261",
      "author": "Andrews S.",
      "year": "1996",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "jp9804998b00041/jp9804998b00041_1",
      "doi-asserted-by": "crossref",
      "first-page": "5188",
      "DOI": "10.1103/PhysRevB.13.5188",
      "volume": "13",
      "author": "Monkhorst H.",
      "year": "1976",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "jp9804998b00042/jp9804998b00042_1",
      "doi-asserted-by": "crossref",
      "first-page": "305",
      "DOI": "10.1016/0039-6028(94)00731-4",
      "volume": "324",
      "author": "Mills G.",
      "year": "1995",
      "journal-title": "Surf. Sci."
    },
    {
      "key": "jp9804998b00044/jp9804998b00044_1",
      "doi-asserted-by": "crossref",
      "first-page": "989",
      "DOI": "10.1103/PhysRev.159.98",
      "volume": "159",
      "author": "Verlet L.",
      "year": "1967",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "jp9804998b00045/jp9804998b00045_1",
      "first-page": "2474",
      "volume": "55",
      "author": "Car R.",
      "year": "1985",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "jp9804998b00046/jp9804998b00046_1",
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