Density functional investigation of the mechanism of the selective catalytic reduction of NO by NH3 over vanadium oxide model clusters

✍ Scribed by F. Gilardoni; J. Weber; A. Baiker

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 227 KB
• Volume: 61
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1997)61:4<683::aid-qua10>3.0.co;2-7

✦ Synopsis

Quantum chemical calculations using the density functional theory were performed to model the mechanism of selective catalytic reduction of NO by NH on a supported 3 vanadium oxide monolayer. In the first step, the adsorption of NH on a bimetallic 3 cluster representative of vanadium oxide, containing a terminal V O adjacent to a VᎏOH group, was investigated. The calculations indicate that NH may be strongly 3 Ž . q adsorbed on VᎏOH Bronsted acid site as NH ; subsequently, NO reacts with this ¨4Žads. activated NH to yield the reaction products N and H O. The present results give 3 2 2 support to a dual-site Eley᎐Rideal-type mechanism involving a Bronsted site. ᮊ 1997 John Wiley & Sons, Inc. catalyst 6 4NO q 4NH q O 4 N q6H O.

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