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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.
- 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