Vanadium distribution in four-component Mo-V-Te-Nb mixed-oxide catalysts from first principles: How to explore the numerous configurations?

摘要

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 (R2>0.94, maximum error below 0.05 eV). This rapid approach provided insight into the origin of the catalytic activity of these solids. Copyright 漏 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.