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Insight into the Catalytic Mechanism of Vanadium Haloperoxidases. DFT Investigation of Vanadium Cofactor Reactivity

โœ Scribed by Zampella, Giuseppe; Fantucci, Piercarlo; Pecoraro, Vincent L.; De Gioia, Luca


Book ID
120461264
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
626 KB
Volume
45
Category
Article
ISSN
0020-1669

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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, containi