Inside Cover: Vanadium Distribution in Four-Component Mo-V-Te-Nb Mixed-Oxide Catalysts from First Principles: How to Explore the Numerous Configurations? (Angew. Chem. Int. Ed. 51/2012)

Authors

  • Gang Fu,

    1. Université de Lyon, CNRS, and Ecole Normale Supérieure of Lyon, 46 Allée d'Italie, 69364 Lyon Cedex 07 (France)
    2. State Key Laboratory for Physical Chemistry of Solid Surfaces and College of Chemistry and Chemical Engineering, Xiamen University (P.R. China)
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  • Xin Xu,

    1. Department of Chemistry, Fudan University (P.R. China)
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  • Philippe Sautet

    Corresponding author
    1. Université de Lyon, CNRS, and Ecole Normale Supérieure of Lyon, 46 Allée d'Italie, 69364 Lyon Cedex 07 (France)
    • Université de Lyon, CNRS, and Ecole Normale Supérieure of Lyon, 46 Allée d'Italie, 69364 Lyon Cedex 07 (France)
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Abstract

original image

Playing dice with Mo-V-Te-Nb oxide a promising catalyst for alkane oxidation with a structure obscured by the fractional distribution of V or Mo atoms on many sites. In their Communication on page 12854 ff., P. Sautet et al. present an efficient DFT approach that allows fast comparison of the energies of up to 8008 configurations of this complex oxide. The calculations predict the statistical V atom distribution found experimentally, when the dice are loaded and the V/Mo distribution is far from being equiprobable.

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