Cluster Molecular Modeling of Strong Interaction for VOx/TiO2 Supported Catalyst Full article
Journal |
Journal of Molecular Catalysis A: Chemical
ISSN: 1381-1169 |
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Output data | Year: 2002, Volume: 178, Number: 1-2, Pages: 191-198 Pages count : 8 DOI: 10.1016/S1381-1169(01)00301-6 | ||
Tags | DFT calculations, Embedding model, VOx/TiO2 supported catalyst | ||
Authors |
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Affiliations |
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Funding (2)
1 | Russian Foundation for Basic Research | 00-15-97441 |
2 | International Association for the Promotion of Co-operation with Scientists from the New Independent States of the Former Soviet Union | IR-97-0059 |
Abstract:
Cluster molecular models of VOx/TiO2 catalytic system based on embedding process of V-ion in the anatase support were considered. Cluster structures of (0 0 1) anatase surface, containing one- and two-layer were constructed and isomorphous substitution of two Ti-ions on two V-ions were calculated. Comparison of the Brönsted acidic properties of V–OH group on the surface of V2O5 and supported VOx/TiO2 species showed that embedding procedure increases their acidic power and the influence of the second layer of the support is essentially important. Formation of ammonium ion under the adsorption of NH3 on supported and unsupported vanadium oxide catalyst was considered and discussed.
Cite:
Kachurovskaya N.A.
, Mikheeva E.P.
, Zhidomirov G.M.
Cluster Molecular Modeling of Strong Interaction for VOx/TiO2 Supported Catalyst
Journal of Molecular Catalysis A: Chemical. 2002. V.178. N1-2. P.191-198. DOI: 10.1016/S1381-1169(01)00301-6 WOS Scopus РИНЦ
Cluster Molecular Modeling of Strong Interaction for VOx/TiO2 Supported Catalyst
Journal of Molecular Catalysis A: Chemical. 2002. V.178. N1-2. P.191-198. DOI: 10.1016/S1381-1169(01)00301-6 WOS Scopus РИНЦ
Dates:
Submitted: | Oct 11, 2000 |
Accepted: | Jun 25, 2001 |
Published online: | Dec 28, 2001 |
Published print: | Jan 23, 2002 |
Identifiers:
Web of science | WOS:000173274500023 |
Scopus | 2-s2.0-0037160269 |
Elibrary | 13411198 |
Chemical Abstracts | 2002:6203 |
Chemical Abstracts (print) | 136:91457 |
OpenAlex | W2151494077 |