Cluster Quantum-Chemical MINDO/3 Study of the Nature of Hydroxyl Groups on a Calcium Oxide Surface Full article
Journal |
Journal of Molecular Catalysis A: Chemical
ISSN: 1381-1169 |
||||
---|---|---|---|---|---|
Output data | Year: 1996, Volume: 112, Number: 1, Pages: 63-67 Pages count : 5 DOI: 10.1016/1381-1169(96)00132-X | ||||
Tags | Calcium oxide, Hydroxyl group stretching frequencies, MINDO/3 study, Water | ||||
Authors |
|
||||
Affiliations |
|
Funding (2)
1 | Japan Society for the Promotion of Science | |
2 | New Energy and Industrial Technology Development Organization |
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 (Ca2+LC and O2−LC). 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. OH 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.
Cite:
Zhanpeisov N.U.
, Nakatsuji H.
, Hada M.
Cluster Quantum-Chemical MINDO/3 Study of the Nature of Hydroxyl Groups on a Calcium Oxide Surface
Journal of Molecular Catalysis A: Chemical. 1996. V.112. N1. P.63-67. DOI: 10.1016/1381-1169(96)00132-X WOS Scopus РИНЦ
Cluster Quantum-Chemical MINDO/3 Study of the Nature of Hydroxyl Groups on a Calcium Oxide Surface
Journal of Molecular Catalysis A: Chemical. 1996. V.112. N1. P.63-67. DOI: 10.1016/1381-1169(96)00132-X WOS Scopus РИНЦ
Dates:
Submitted: | Oct 27, 1995 |
Accepted: | Feb 29, 1996 |
Published print: | Oct 10, 1996 |
Published online: | Oct 7, 1998 |
Identifiers:
Web of science | WOS:A1996VM67500008 |
Scopus | 2-s2.0-0030579184 |
Elibrary | 13232527 |
Chemical Abstracts | 1996:606527 |
Chemical Abstracts (print) | 125:309724 |
OpenAlex | W1997656313 |