Adsorption of NO, NH3 and H2O on V2O5/TiO2 catalysts

被引：16

作者：

Bredow, T ^{[1
]}

Homann, T ^{[1
]}

Jug, K ^{[1
]}

机构：

[1] Leibniz Univ Hannover, D-30167 Hannover, Germany

来源：

RESEARCH ON CHEMICAL INTERMEDIATES | 2004年 / 30卷 / 01期

关键词：

vanadium pentoxide; anatase; adsorption; water; NO; NH3; semiempirical methods;

D O I：

10.1163/156856704322798052

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The adsorption of small molecules NO, NH3 and H2O on V2O5/TiO2 catalysts is studied with the semiempirical SCF MO inethod MSINDO as pre-stage for the selective catalytic reduction of NO. The mixed catalyst is represented by hydro-en-terminated cluster models. The local arrangement of the cluster atoms is in accordance with available experimental information. partial relaxation Of cluster atoms near the adsorption sites is taken into account. calculated adsorption energies are compared with experimental literature data. Rapid convergence of computed properties with cluster size is observed. A possible reaction mechanism for the catalytic reduction of NO with NH3 and O-2 is outlined.

引用

页码：65 / 73

页数：9

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