In Silico Design of Highly Selective Mo-V-Te-Nb-O Mixed Metal Oxide Catalysts for Ammoxidation and Oxidative Dehydrogenation of Propane and Ethane

Mu Jeng Cheng, William A. Goddard

研究成果: Article

32 引文 斯高帕斯(Scopus)

摘要

We used density functional theory quantum mechanics with periodic boundary conditions to determine the atomistic mechanism underlying catalytic activation of propane by the M1 phase of Mo-V-Nb-Te-O mixed metal oxides. We find that propane is activated by Te=O through our recently established reduction-coupled oxo activation mechanism. More importantly, we find that the C-H activation activity of Te=O is controlled by the distribution of nearby V atoms, leading to a range of activation barriers from 34 to 23 kcal/mol. On the basis of the new insight into this mechanism, we propose a synthesis strategy that we expect to form a much more selective single-phase Mo-V-Nb-Te-O catalyst.

原文English
頁(從 - 到)13224-13227
頁數4
期刊Journal of the American Chemical Society
137
發行號41
DOIs
出版狀態Published - 2015 十月 21

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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