Cluster quantum-chemical MINDO/3 study of the nature of hydroxyl groups on a calcium oxide surface

N. U. Zhanpeisov; H. Nakatsuji; M. Hada

doi:10.1016/1381-1169(96)00132-X

Cluster quantum-chemical MINDO/3 study of the nature of hydroxyl groups on a calcium oxide surface

N. U. Zhanpeisov, H. Nakatsuji, M. Hada

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

Abstract

A modified MINDO/3 method was applied to study water molecule interaction with a pure calcium oxide using a supermolecular approach. The calcium oxide was modelled by a Ca₃₂O₃₂ four-layer molecular cluster containing all sets of the most chemically active low-coordinated calcium and oxygen ions (Ca(LC)/^2-) and O(LC)/^2-). It is shown that the dissociative adsorption of water molecule on a pair of acid-base centers of CaO is energetically more favorable than the molecular forms of adsorption on an acidic sites. O-H stretching frequencies of six kinds of hydroxyl groups on a CaO calculated by a harmonic oscillator approach can be ascribed to the corresponding local structures.

Original language	English
Pages (from-to)	63-67
Number of pages	5
Journal	Journal of Molecular Catalysis A: Chemical
Volume	112
Issue number	1
DOIs	https://doi.org/10.1016/1381-1169(96)00132-X
Publication status	Published - 1996 Oct 10
Externally published	Yes

Keywords

Calcium oxide
Hydroxyl group stretching frequencies
MINDO/3 study
Water

ASJC Scopus subject areas

Catalysis
Process Chemistry and Technology
Physical and Theoretical Chemistry

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10.1016/1381-1169(96)00132-X

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title = "Cluster quantum-chemical MINDO/3 study of the nature of hydroxyl groups on a calcium oxide surface",

abstract = "A modified MINDO/3 method was applied to study water molecule interaction with a pure calcium oxide using a supermolecular approach. The calcium oxide was modelled by a Ca32O32 four-layer molecular cluster containing all sets of the most chemically active low-coordinated calcium and oxygen ions (Ca(LC)/2-) and O(LC)/2-). It is shown that the dissociative adsorption of water molecule on a pair of acid-base centers of CaO is energetically more favorable than the molecular forms of adsorption on an acidic sites. O-H stretching frequencies of six kinds of hydroxyl groups on a CaO calculated by a harmonic oscillator approach can be ascribed to the corresponding local structures.",

keywords = "Calcium oxide, Hydroxyl group stretching frequencies, MINDO/3 study, Water",

author = "Zhanpeisov, {N. U.} and H. Nakatsuji and M. Hada",

note = "Funding Information: This work was supported in part by Japan Society for the Promotion of Science (JSPS) and by New Energy and Industrial Technology Development Organization (NEDO). N.U.Z. thanks JSPS for a grant for staying at Kyoto University under Fellowship Program for Research in Japan.",

year = "1996",

month = oct,

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doi = "10.1016/1381-1169(96)00132-X",

language = "English",

volume = "112",

pages = "63--67",

journal = "Journal of Molecular Catalysis A: Chemical",

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T1 - Cluster quantum-chemical MINDO/3 study of the nature of hydroxyl groups on a calcium oxide surface

AU - Zhanpeisov, N. U.

AU - Nakatsuji, H.

AU - Hada, M.

N1 - Funding Information: This work was supported in part by Japan Society for the Promotion of Science (JSPS) and by New Energy and Industrial Technology Development Organization (NEDO). N.U.Z. thanks JSPS for a grant for staying at Kyoto University under Fellowship Program for Research in Japan.

PY - 1996/10/10

Y1 - 1996/10/10

N2 - A modified MINDO/3 method was applied to study water molecule interaction with a pure calcium oxide using a supermolecular approach. The calcium oxide was modelled by a Ca32O32 four-layer molecular cluster containing all sets of the most chemically active low-coordinated calcium and oxygen ions (Ca(LC)/2-) and O(LC)/2-). It is shown that the dissociative adsorption of water molecule on a pair of acid-base centers of CaO is energetically more favorable than the molecular forms of adsorption on an acidic sites. O-H stretching frequencies of six kinds of hydroxyl groups on a CaO calculated by a harmonic oscillator approach can be ascribed to the corresponding local structures.

AB - A modified MINDO/3 method was applied to study water molecule interaction with a pure calcium oxide using a supermolecular approach. The calcium oxide was modelled by a Ca32O32 four-layer molecular cluster containing all sets of the most chemically active low-coordinated calcium and oxygen ions (Ca(LC)/2-) and O(LC)/2-). It is shown that the dissociative adsorption of water molecule on a pair of acid-base centers of CaO is energetically more favorable than the molecular forms of adsorption on an acidic sites. O-H stretching frequencies of six kinds of hydroxyl groups on a CaO calculated by a harmonic oscillator approach can be ascribed to the corresponding local structures.

KW - Calcium oxide

KW - Hydroxyl group stretching frequencies

KW - MINDO/3 study

KW - Water

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JO - Journal of Molecular Catalysis A: Chemical

JF - Journal of Molecular Catalysis A: Chemical

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Cluster quantum-chemical MINDO/3 study of the nature of hydroxyl groups on a calcium oxide surface

Abstract

Keywords

ASJC Scopus subject areas

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