Cluster Models of the VOx/TiO2 Supported Catalyst Full article
Journal |
Kinetics and Catalysis
ISSN: 0023-1584 , E-ISSN: 1608-3210 |
||
---|---|---|---|
Output data | Year: 2002, Volume: 43, Number: 2, Pages: 223-232 Pages count : 10 DOI: 10.1023/A:1015372512227 | ||
Tags | Physical Chemistry; Water Molecule; Vanadium; Molecular Structure; Density Functional Theory | ||
Authors |
|
||
Affiliations |
|
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:
Molecular structures of the active vanadium phase of the VOx/TiO2 supported catalyst are calculated in the framework of the cluster approximation of density functional theory (DFT). It is shown that vanadium can be stabilized on the anatase (001) surface both in the tetrahedral and octahedral coordinations with the formation of monoxo- and dioxovanadyl structures. The energy of the dioxovanadyl structure binding to the support surface is 600–800 kJ/mol. The formation of dioxovanadyl structures from monoxovanadyl ones with the formation of water molecules is energetically favorable. The effect of support on the electronic state and acidic properties of the supported vanadium phase is discussed.
Cite:
Mikheeva E.P.
, Kachurovskaya N.A.
, Zhidomirov G.M.
Cluster Models of the VOx/TiO2 Supported Catalyst
Kinetics and Catalysis. 2002. V.43. N2. P.223-232. DOI: 10.1023/A:1015372512227 WOS Scopus РИНЦ
Cluster Models of the VOx/TiO2 Supported Catalyst
Kinetics and Catalysis. 2002. V.43. N2. P.223-232. DOI: 10.1023/A:1015372512227 WOS Scopus РИНЦ
Original:
Михеева Э.П.
, Качуровская Н.А.
, Жидомиров Г.М.
Кластерные модели нанесенного катализатора VOx/TiO2
Кинетика и катализ. 2002. Т.43. №2. С.245-255. РИНЦ
Кластерные модели нанесенного катализатора VOx/TiO2
Кинетика и катализ. 2002. Т.43. №2. С.245-255. РИНЦ
Dates:
Submitted: | Aug 20, 2001 |
Published print: | Mar 1, 2002 |
Identifiers:
Web of science | WOS:000175671800011 |
Scopus | 2-s2.0-0038576696 |
Elibrary | 13393068 |
Chemical Abstracts | 2002:405211 |
Chemical Abstracts (print) | 136:407357 |
OpenAlex | W2079185691 |