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Density-functional theory calculation on the nitrogen oxide reduction reaction with carbon monoxide on a titanium dioxide nanocluster.

Density-functional theory calculation on the nitrogen oxide reduction reaction with carbon monoxide on a titanium dioxide nanocluster.

Authors :
Andreev, A. S.
Chizhov, Yu. V.
Source :
High Energy Chemistry. Dec2009, Vol. 43 Issue 7, p561-565. 5p. 4 Diagrams.
Publication Year :
2009

Abstract

The density functional theory was used for simulation of the NO reduction reaction with carbon monoxide on a reduced Ti8O15 nanocluster. The reaction proceeds on oxygen vacancies formed via the removal of terminal or bridging O atoms. In the case of adsorption of two NO molecules of such sites, a stable adsorption complex with the bidentate ligand ..ONNO is produced. When a CO molecule approaches one of the O atoms of this cycle, the following exothermic reaction yielding N2 and CO2 adsorbed on the Ti8O16 cluster takes place: 2NO+ CO + Ti8O15 → N2+ Ti8O16 · CO2. The proposed model of the reaction agrees well with experimental data. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00181439
Volume :
43
Issue :
7
Database :
Academic Search Index
Journal :
High Energy Chemistry
Publication Type :
Academic Journal
Accession number :
47481229
Full Text :
https://doi.org/10.1134/S0018143909070108