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

Adsorption of NO, NH3 and H2O on V2O5/TiO2 catalysts The adsorption of small molecules NO, NH3 and H2O on V2O5/TiO2 catalysts is studied with the semiempirical SCF MO method MSINDO as pre-stage for the selective catalytic reduction of NO. The mixed catalyst is represented by hydrogen-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 O2 is outlined. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Research on Chemical Intermediates Springer Journals

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

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Publisher
Brill Academic Publishers
Copyright
Copyright © 2004 by VSP 2004
Subject
Chemistry; Inorganic Chemistry; Physical Chemistry
ISSN
0922-6168
eISSN
1568-5675
D.O.I.
10.1163/156856704322798052
Publisher site
See Article on Publisher Site

Abstract

The adsorption of small molecules NO, NH3 and H2O on V2O5/TiO2 catalysts is studied with the semiempirical SCF MO method MSINDO as pre-stage for the selective catalytic reduction of NO. The mixed catalyst is represented by hydrogen-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 O2 is outlined.

Journal

Research on Chemical IntermediatesSpringer Journals

Published: Oct 20, 2004

References

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