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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.