A DFT study on the hydrated V2O5-TiO2-anatase catalyst:: stability of monomeric species

被引：23

作者：

Calatayud, M ^{[1
]}

Mguig, B ^{[1
]}

Minot, C ^{[1
]}

机构：

[1] Univ Paris 06, CNRS, UMR 7616, Chim Theor Lab, F-75252 Paris, France

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2005年 / 114卷 / 1-3期

关键词：

density functional calculations; catalysis; chemisorption; titanium oxide; vanadium oxide;

D O I：

10.1007/s00214-005-0640-5

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A combined cluster and periodic study has been carried out to elucidate the stability of hydrated species on the vanadia/titania catalyst. First, the hydration of a V2O5 cluster was analyzed for the successive adsorption of one to four water molecules. The dimeric skeleton is found to be preserved at a low water concentration. However, after the adsorption of four water molecules on the dimer, it is found to break to generate stable monomeric OV(OH)(3) units. The two moieties are related by the equation: V2O5 + 3H(2)O -> 2OV(OH)(3) Such OV(OH)(3) units have been taken as a monomer model for the periodic representation of the vanadia/titania catalyst. On the (100) surface, the OV(OH)(3) moieties are anchored by three V-O-Ti bonds to the support surface in a pyramidal arrangement. The vanadyl V = O bond is found to be very stable.

引用

页码：29 / 37

页数：9

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