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| - Influence of Anatase Support on Geometrical Structure of Vanadium Oxide atVarying Temperatures and Pressures. Periodic DFT Study
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| - Theoretical methods (periodic density functional theory) are used to investigate the vanadia−titania(V2O5/TiO2-anatase,Top. Catal.2002, 21, 35) system, which is a very successful redox catalyst with a widerange of applications. A “basis set” of 12 species with the general formula VOxHy is used to construct avanadium oxide overlayer on a TiO2-anatase support in a consistent way. Different structures are comparedby means of thermodynamic analysis which also allows for the extrapolation of theoretical results to finitetemperatures and pressures. Calculations show that the catalyst surface is very complicated (even within asimplified theoretical model) with many different structures that can coexist or transform one into anotherwith slight changes of conditions. This may explain a wide range of different structures reported byexperimentalists in the literature.
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