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Density functional investigation of the mechanism of the selective catalytic reduction of NO by NH3 over vanadium oxide model clusters |
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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 | |
Citation (ISO format) | 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. doi: 10.1002/(SICI)1097-461X(1997)61:4<683::AID-QUA10>3.0.CO;2-7 https://archive-ouverte.unige.ch/unige:2799 |