A density functional theory based Monte Carlo study of the reactivity of disordered VOX/ K-Al2O3 (001) surfaces

Periodic DFT calculations on VO,/ ic-Al2O3 (001) surfaces are used for parametrizing Monte Carlo simulations performed on a mesoscopic scale surface sample. This procedure gives access to new structural and chemical information. In this work, we focus on the reducibility of the surface and on the de...

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Bibliographic Details
Published in:Modeling and Simulation of New Materials (AIP Conference Proceedings Volume 1091) 2009-01, Vol.1091, p.262-266
Main Authors: trie, R, Todorova, T K, Ganduglia-Pirovano, M V, Sauer, J
Format: Article
Language:English
Online Access:Get full text
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Summary:Periodic DFT calculations on VO,/ ic-Al2O3 (001) surfaces are used for parametrizing Monte Carlo simulations performed on a mesoscopic scale surface sample. This procedure gives access to new structural and chemical information. In this work, we focus on the reducibility of the surface and on the determination of the fraction of vanadium sites that are oxidized under catalytic conditions. A vanadium coverage range is characterized for which the catalyst is thermodynamically stable and especially reactive in oxidation reactions. The partial reduction of the surface under catalytic conditions is also studied.
ISSN:0094-243X