Quantum Chemical SINDO1 Study of Vanadium Pentoxide Full article
Journal |
Catalysis Letters
ISSN: 1011-372X , E-ISSN: 1572-879X |
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Output data | Year: 1996, Volume: 39, Number: 1-2, Pages: 111-118 Pages count : 8 DOI: 10.1007/BF00813739 | ||||
Tags | H and H+ adsorption, Oxygen vacancies, Quantum chemical study, Vanadium pentoxide | ||||
Authors |
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Affiliations |
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Funding (2)
1 | German Research Foundation | |
2 | European Commission |
Abstract:
An improved set of parameters for vanadium in the semiempirical quantum chemical SCF MO method SINDO1 is presented. It is shown that both the geometries and heats of formation of a number of vanadium-containing compounds calculated by this method are in good agreement with available experimental data. Model clusters of increasing size are used for the study of geometric and energetic properties of vanadium pentoxide. Both hydrogen atom and proton adsorption on the (010) surface of vanadium pentoxide and a subsequent formation of different oxygen vacancies have been investigated. Based on these computational results the reactivities of V2O5-surface oxygen atoms for adsorption are discussed.
Cite:
Zhanpeisov N.U.
, Bredow T.
, Jug K.
Quantum Chemical SINDO1 Study of Vanadium Pentoxide
Catalysis Letters. 1996. V.39. N1-2. P.111-118. DOI: 10.1007/BF00813739 WOS Scopus РИНЦ
Quantum Chemical SINDO1 Study of Vanadium Pentoxide
Catalysis Letters. 1996. V.39. N1-2. P.111-118. DOI: 10.1007/BF00813739 WOS Scopus РИНЦ
Dates:
Submitted: | Jul 5, 1995 |
Accepted: | Feb 10, 1996 |
Published print: | Mar 1, 1996 |
Identifiers:
Web of science | WOS:A1996UY39900018 |
Scopus | 2-s2.0-0002417777 |
Elibrary | 13224071 |
Chemical Abstracts | 1996:402436 |
Chemical Abstracts (print) | 125:68749 |
OpenAlex | W2016971097 |