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Title

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

Authors
Gilardoni, François
Baiker, Alfons
Published in International Journal of Quantum Chemistry. 1997, vol. 61, no. 4, p. 683-688
Abstract Quantum chemical calculations using the density functional theory were performed to model the mechanism of selective catalytic reduction of NO by NH3 on a supported vanadium oxide monolayer. In the first step, the adsorption of NH3 on a bimetallic cluster representative of vanadium oxide, containing a terminal VO adjacent to a VOH group, was investigated. The calculations indicate that NH3 may be strongly adsorbed on VOH (Brönsted acid site) as NH+4(ads); subsequently, NO reacts with this activated NH3 to yield the reaction products N2 and H2O. The present results give support to a dual-site Eley-Rideal-type mechanism involving a Brönsted site.
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Research group Groupe Weber
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GILARDONI, François, WEBER, Jacques, BAIKER, Alfons. Density functional investigation of the mechanism of the selective catalytic reduction of NO by NH3 over vanadium oxide model clusters. In: International Journal of Quantum Chemistry, 1997, vol. 61, n° 4, p. 683-688. https://archive-ouverte.unige.ch/unige:2799

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Deposited on : 2009-09-21

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