DOI: 10.1063/1.470256. <i>Ab initio</i> molecular dynamics of H2O adsorbed on solid MgO

Ab initio molecular dynamics of H2O adsorbed on solid MgO

10.1063/1.470256

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The Car–Parrinello method has been applied to study the adsorption of water on solid magnesium oxide with surface defects. A step consisting of an (100) and an (010) surface on an (011) base plane allows us to model the experimentally observed microfaceting. In and on this step dissociation of water into a hydroxyl group and a H-atom took place following a complicated pathway only accessible by the simulation of thermal motion. Under comparable conditions physisorption only was observed on a regular (001) plane. This solves an experimental controversy and it is in agreement with the observation, that disordered surfaces are more active in initiating the dissociation of the water molecules. Our work allows us to identify an important active center. We can also account for the experimentally observed broadening and shifting to the red of the stretching mode of hydrogen bonded hydroxyl groups, and we provide a detailed explanation of the origin of this effect. This allows us to verify earlier theories of hydrogen bonding such as that of the adiabatic separation of the proton dynamics.

Bibliography

Langel, W., & Parrinello, M. (1995). Ab initio molecular dynamics of H2O adsorbed on solid MgO. The Journal of Chemical Physics, 103(8), 3240â3252.

Authors 2

Walter Langel (first)
Michele Parrinello (additional)

References 46 Referenced 140

10.1016/S0039-6028(87)81192-5 / Surf. Sci. (1987)
10.1016/0169-4332(92)90492-G / Appl. Surf. Sci. (1992)
{'key': '2023070914384292500_r3', 'first-page': '1573', 'volume': '43A', 'year': '1987', 'journal-title': 'Spectrochim. Acta'} / Spectrochim. Acta (1987)
10.1002/bbpc.19930970310 / Ber. Bunsenges. Phys. Chem. (1993)
10.1039/FT9938901101 / J. Chem. Soc. Faraday Trans. (1993)
10.1016/0039-6028(93)90721-U / Surf. Sci. (1993)
10.1016/0039-6028(90)90021-Y / Surf. Sci. (1990)
10.1016/0039-6028(92)90475-L / Surf. Sci. (1992)
10.1016/0039-6028(92)90476-M / Surf. Sci. (1992)
10.1016/0039-6028(93)90502-B / Surf. Sci. (1993)
10.1016/0301-0104(92)87161-2 / Chem. Phys. (1992)
10.1016/0301-0104(93)80033-6 / Chem. Phys. (1993)
{'key': '2023070914384292500_r8', 'first-page': '10', 'volume': '96', 'year': '1992', 'journal-title': 'J. Phys. Chem.'} / J. Phys. Chem. (1992)
10.1063/1.465187 / J. Chem. Phys. (1993)
{'key': '2023070914384292500_r10'}
{'key': '2023070914384292500_r11', 'first-page': '507', 'volume': '19', 'year': '1945', 'journal-title': 'Zh. Fiz. Khim.'} / Zh. Fiz. Khim. (1945)
{'key': '2023070914384292500_r11a', 'first-page': '907', 'volume': '20', 'year': '1946', 'journal-title': 'Zh. Fiz. Khim.'} / Zh. Fiz. Khim. (1946)
{'key': '2023070914384292500_r12', 'first-page': '4262', 'volume': '71', 'year': '1979', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1979)
{'key': '2023070914384292500_r13', 'first-page': '12', 'volume': '46', 'year': '1992', 'journal-title': 'Phys. Rev. B'} / Phys. Rev. B (1992)
{'key': '2023070914384292500_r14'}
{'key': '2023070914384292500_r15'}
{'key': '2023070914384292500_r16'}
10.1103/PhysRevB.41.7892 / Phys. Rev. B (1990)
10.1103/PhysRevB.43.6796 / Phys. Rev. B (1991)
{'key': '2023070914384292500_r18', 'first-page': '10', 'volume': '47', 'year': '1993', 'journal-title': 'Phys. Rev. B'} / Phys. Rev. B (1993)
10.1103/PhysRevLett.45.566 / Phys. Rev. Lett. (1980)
10.1103/PhysRevA.38.3098 / Phys. Rev. A (1988)
10.1063/1.462066 / J. Chem. Phys. (1992)
10.1016/0009-2614(92)85529-J / Chem. Phys. Lett. (1992)
10.1063/1.465574 / J. Chem. Phys. (1993)
10.1016/0009-2614(93)87016-V / Chem. Phys. Lett. (1993)
10.1103/PhysRevB.42.3175 / Phys. Rev. B (1990)
{'key': '2023070914384292500_r25'}
{'key': '2023070914384292500_r26', 'first-page': '12', 'volume': '41', 'year': '1990', 'journal-title': 'Phys. Rev. B'} / Phys. Rev. B (1990)
10.1103/PhysRevB.26.5668 / Phys. Rev. B (1982)
10.1103/PhysRevA.44.6334 / Phys. Rev. A (1991)
10.1016/0039-6028(82)90013-9 / Surf. Sci. (1982)
10.1016/0039-6028(84)90027-X / Surf. Sci. (1984)
{'key': '2023070914384292500_r31'}
10.1016/0009-2614(93)89134-4 / Chem. Phys. Lett. (1993)
{'key': '2023070914384292500_r33', 'first-page': '399', 'volume': '63', 'year': '1975', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1975)
10.1063/1.442691 / J. Chem. Phys. (1982)
{'key': '2023070914384292500_r34', 'first-page': '3578', 'volume': '95', 'year': '1991', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1991)
{'key': '2023070914384292500_r35'}
10.1088/0022-3719/3/5/017 / J. Phys. C (1970)
{'key': '2023070914384292500_r37'}

Dates

Type	When
Created	23 years ago (July 26, 2002, 8:14 a.m.)
Deposited	2 years, 1 month ago (July 9, 2023, 10:40 a.m.)
Indexed	1 year, 1 month ago (July 16, 2024, 9:14 a.m.)
Issued	30 years ago (Aug. 22, 1995)
Published	30 years ago (Aug. 22, 1995)
Published Print	30 years ago (Aug. 22, 1995)

Funders 0

None

BibTeX

@article{Langel_1995, title={Ab initio molecular dynamics of H2O adsorbed on solid MgO}, volume={103}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.470256}, DOI={10.1063/1.470256}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Langel, Walter and Parrinello, Michele}, year={1995}, month=aug, pages={3240–3252} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2024,
        7,
        16
      ]
    ],
    "date-time": "2024-07-16T13:14:21Z",
    "timestamp": 1721135661828
  },
  "reference-count": 46,
  "publisher": "AIP Publishing",
  "issue": "8",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1995,
        8,
        22
      ]
    ]
  },
  "abstract": "<jats:p>The Car\u2013Parrinello method has been applied to study the adsorption of water on solid magnesium oxide with surface defects. A step consisting of an (100) and an (010) surface on an (011) base plane allows us to model the experimentally observed microfaceting. In and on this step dissociation of water into a hydroxyl group and a H-atom took place following a complicated pathway only accessible by the simulation of thermal motion. Under comparable conditions physisorption only was observed on a regular (001) plane. This solves an experimental controversy and it is in agreement with the observation, that disordered surfaces are more active in initiating the dissociation of the water molecules. Our work allows us to identify an important active center. We can also account for the experimentally observed broadening and shifting to the red of the stretching mode of hydrogen bonded hydroxyl groups, and we provide a detailed explanation of the origin of this effect. This allows us to verify earlier theories of hydrogen bonding such as that of the adiabatic separation of the proton dynamics.</jats:p>",
  "DOI": "10.1063/1.470256",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T12:14:22Z",
    "timestamp": 1027685662000
  },
  "page": "3240-3252",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 140,
  "title": "<i>Ab initio</i> molecular dynamics of H2O adsorbed on solid MgO",
  "prefix": "10.1063",
  "volume": "103",
  "author": [
    {
      "given": "Walter",
      "family": "Langel",
      "sequence": "first",
      "affiliation": [
        {
          "name": "IBM Research Division, Zurich Research Laboratory, CH-8803 R\u00fcschlikon, Switzerland"
        }
      ]
    },
    {
      "given": "Michele",
      "family": "Parrinello",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "IBM Research Division, Zurich Research Laboratory, CH-8803 R\u00fcschlikon, Switzerland"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2023070914384292500_r1",
      "doi-asserted-by": "crossref",
      "first-page": "479",
      "DOI": "10.1016/S0039-6028(87)81192-5",
      "volume": "191",
      "year": "1987",
      "journal-title": "Surf. Sci."
    },
    {
      "key": "2023070914384292500_r2",
      "doi-asserted-by": "crossref",
      "first-page": "660",
      "DOI": "10.1016/0169-4332(92)90492-G",
      "volume": "60/61",
      "year": "1992",
      "journal-title": "Appl. Surf. Sci."
    },
    {
      "key": "2023070914384292500_r3",
      "first-page": "1573",
      "volume": "43A",
      "year": "1987",
      "journal-title": "Spectrochim. Acta"
    },
    {
      "key": "2023070914384292500_r4",
      "doi-asserted-by": "crossref",
      "first-page": "316",
      "DOI": "10.1002/bbpc.19930970310",
      "volume": "97",
      "year": "1993",
      "journal-title": "Ber. Bunsenges. Phys. Chem."
    },
    {
      "key": "2023070914384292500_r4a",
      "doi-asserted-by": "crossref",
      "first-page": "1101",
      "DOI": "10.1039/FT9938901101",
      "volume": "89",
      "year": "1993",
      "journal-title": "J. Chem. Soc. Faraday Trans."
    },
    {
      "key": "2023070914384292500_r4b",
      "doi-asserted-by": "crossref",
      "first-page": "388",
      "DOI": "10.1016/0039-6028(93)90721-U",
      "volume": "290",
      "year": "1993",
      "journal-title": "Surf. Sci."
    },
    {
      "key": "2023070914384292500_r5",
      "doi-asserted-by": "crossref",
      "first-page": "123",
      "DOI": "10.1016/0039-6028(90)90021-Y",
      "volume": "230",
      "year": "1990",
      "journal-title": "Surf. Sci."
    },
    {
      "key": "2023070914384292500_r6",
      "doi-asserted-by": "crossref",
      "first-page": "245",
      "DOI": "10.1016/0039-6028(92)90475-L",
      "volume": "262",
      "year": "1992",
      "journal-title": "Surf. Sci."
    },
    {
      "key": "2023070914384292500_r6a",
      "doi-asserted-by": "crossref",
      "first-page": "259",
      "DOI": "10.1016/0039-6028(92)90476-M",
      "volume": "262",
      "year": "1992",
      "journal-title": "Surf. Sci."
    },
    {
      "key": "2023070914384292500_r6b",
      "doi-asserted-by": "crossref",
      "first-page": "315",
      "DOI": "10.1016/0039-6028(93)90502-B",
      "volume": "284",
      "year": "1993",
      "journal-title": "Surf. Sci."
    },
    {
      "key": "2023070914384292500_r7",
      "doi-asserted-by": "crossref",
      "first-page": "267",
      "DOI": "10.1016/0301-0104(92)87161-2",
      "volume": "168",
      "year": "1992",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "2023070914384292500_r7a",
      "doi-asserted-by": "crossref",
      "first-page": "561",
      "DOI": "10.1016/0301-0104(93)80033-6",
      "volume": "177",
      "year": "1993",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "2023070914384292500_r8",
      "first-page": "10",
      "volume": "96",
      "year": "1992",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2023070914384292500_r9",
      "doi-asserted-by": "crossref",
      "first-page": "2786",
      "DOI": "10.1063/1.465187",
      "volume": "99",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023070914384292500_r10"
    },
    {
      "key": "2023070914384292500_r11",
      "first-page": "507",
      "volume": "19",
      "year": "1945",
      "journal-title": "Zh. Fiz. Khim."
    },
    {
      "key": "2023070914384292500_r11a",
      "first-page": "907",
      "volume": "20",
      "year": "1946",
      "journal-title": "Zh. Fiz. Khim."
    },
    {
      "key": "2023070914384292500_r12",
      "first-page": "4262",
      "volume": "71",
      "year": "1979",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023070914384292500_r13",
      "first-page": "12",
      "volume": "46",
      "year": "1992",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2023070914384292500_r14"
    },
    {
      "key": "2023070914384292500_r15"
    },
    {
      "key": "2023070914384292500_r16"
    },
    {
      "key": "2023070914384292500_r17",
      "doi-asserted-by": "crossref",
      "first-page": "7892",
      "DOI": "10.1103/PhysRevB.41.7892",
      "volume": "41",
      "year": "1990",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2023070914384292500_r17a",
      "doi-asserted-by": "crossref",
      "first-page": "6796",
      "DOI": "10.1103/PhysRevB.43.6796",
      "volume": "43",
      "year": "1991",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2023070914384292500_r18",
      "first-page": "10",
      "volume": "47",
      "year": "1993",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2023070914384292500_r19",
      "doi-asserted-by": "crossref",
      "first-page": "566",
      "DOI": "10.1103/PhysRevLett.45.566",
      "volume": "45",
      "year": "1980",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2023070914384292500_r20",
      "doi-asserted-by": "crossref",
      "first-page": "3098",
      "DOI": "10.1103/PhysRevA.38.3098",
      "volume": "38",
      "year": "1988",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "2023070914384292500_r20a",
      "doi-asserted-by": "crossref",
      "first-page": "2155",
      "DOI": "10.1063/1.462066",
      "volume": "96",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023070914384292500_r21",
      "doi-asserted-by": "crossref",
      "first-page": "172",
      "DOI": "10.1016/0009-2614(92)85529-J",
      "volume": "194",
      "year": "1992",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2023070914384292500_r22",
      "doi-asserted-by": "crossref",
      "first-page": "9080",
      "DOI": "10.1063/1.465574",
      "volume": "99",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023070914384292500_r23",
      "doi-asserted-by": "crossref",
      "first-page": "208",
      "DOI": "10.1016/0009-2614(93)87016-V",
      "volume": "207",
      "year": "1993",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2023070914384292500_r24",
      "doi-asserted-by": "crossref",
      "first-page": "3175",
      "DOI": "10.1103/PhysRevB.42.3175",
      "volume": "42",
      "year": "1990",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2023070914384292500_r25"
    },
    {
      "key": "2023070914384292500_r26",
      "first-page": "12",
      "volume": "41",
      "year": "1990",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2023070914384292500_r27",
      "doi-asserted-by": "crossref",
      "first-page": "5668",
      "DOI": "10.1103/PhysRevB.26.5668",
      "volume": "26",
      "year": "1982",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2023070914384292500_r28",
      "doi-asserted-by": "crossref",
      "first-page": "6334",
      "DOI": "10.1103/PhysRevA.44.6334",
      "volume": "44",
      "year": "1991",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "2023070914384292500_r29",
      "doi-asserted-by": "crossref",
      "first-page": "57",
      "DOI": "10.1016/0039-6028(82)90013-9",
      "volume": "118",
      "year": "1982",
      "journal-title": "Surf. Sci."
    },
    {
      "key": "2023070914384292500_r30",
      "doi-asserted-by": "crossref",
      "first-page": "37",
      "DOI": "10.1016/0039-6028(84)90027-X",
      "volume": "148",
      "year": "1984",
      "journal-title": "Surf. Sci."
    },
    {
      "key": "2023070914384292500_r31"
    },
    {
      "key": "2023070914384292500_r32",
      "doi-asserted-by": "crossref",
      "first-page": "279",
      "DOI": "10.1016/0009-2614(93)89134-4",
      "volume": "210",
      "year": "1993",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2023070914384292500_r33",
      "first-page": "399",
      "volume": "63",
      "year": "1975",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023070914384292500_r33a",
      "doi-asserted-by": "crossref",
      "first-page": "77",
      "DOI": "10.1063/1.442691",
      "volume": "76",
      "year": "1982",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023070914384292500_r34",
      "first-page": "3578",
      "volume": "95",
      "year": "1991",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023070914384292500_r35"
    },
    {
      "key": "2023070914384292500_r36",
      "doi-asserted-by": "crossref",
      "first-page": "1026",
      "DOI": "10.1088/0022-3719/3/5/017",
      "volume": "3",
      "year": "1970",
      "journal-title": "J. Phys. C"
    },
    {
      "key": "2023070914384292500_r37"
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/103/8/3240/9437005/3240_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/103/8/3240/9437005/3240_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        7,
        9
      ]
    ],
    "date-time": "2023-07-09T14:40:20Z",
    "timestamp": 1688913620000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/103/8/3240/480902/Ab-initio-molecular-dynamics-of-H2O-adsorbed-on"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1995,
        8,
        22
      ]
    ]
  },
  "references-count": 46,
  "journal-issue": {
    "issue": "8",
    "published-print": {
      "date-parts": [
        [
          1995,
          8,
          22
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.470256",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1995,
        8,
        22
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1995,
        8,
        22
      ]
    ]
  }
}