Vanadium Distribution in Four‐Component Mo‐V‐Te‐Nb Mixed‐Oxide Catalysts from First Principles: How to Explore the Numerous Configurations? | Zendy

Fu Gang | Zendy; Xu Xin | Zendy; Sautet Philippe | Zendy

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Vanadium Distribution in Four‐Component Mo‐V‐Te‐Nb Mixed‐Oxide Catalysts from First Principles: How to Explore the Numerous Configurations?

Author(s) -

Fu Gang,

Xu Xin,

Sautet Philippe

Publication year - 2012

Publication title -

angewandte chemie international edition

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 5.831

H-Index - 550

eISSN - 1521-3773

pISSN - 1433-7851

DOI - 10.1002/anie.201207638

Subject(s) - oxide , component (thermodynamics) , catalysis , basis (linear algebra) , scale (ratio) , vanadium oxide , mixed oxide , chemistry , computer science , thermodynamics , materials science , physics , mathematics , quantum mechanics , organic chemistry , geometry

A V V good idea : The V occupancy (shown as a scale of green in the picture) and V–V pair probability in a Mo‐V‐Te‐Nb mixed oxide were determined by weighted average over all possible (up to 8000) configurations on the basis of estimated DFT energies, which agreed well with those obtained by full optimization ( R 2 >0.94, maximum error below 0.05 eV). This rapid approach provided insight into the origin of the catalytic activity of these solids.

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