The critical role of phosphate in vanadium phosphate oxide for the catalytic activation and functionalization of n-butane to maleic anhydride

Mu Jeng Cheng, William A. Goddard

研究成果: Article

49 引文 斯高帕斯(Scopus)

摘要

We used density functional theory to study the mechanism of n-butane oxidation to maleic anhydride on the vanadium phosphorus oxide (VPO) surface. We found that O(1)=P on the VVOPO4 surface is the active center for initiating the VPO chemistry through extraction of H from alkane C-H bonds. This contrasts sharply with previous suggestions that the active center is either the V-O bonds or else a chemisorbed O2 on the (V IVO)2P2O7 surface. The ability of O(1)=P to cleave alkane C-H bonds is due to its strong basicity coupled with large reduction potentials of nearby VV ions. We examined several pathways for the subsequent functionalization of n-butane to maleic anhydride and found that the overall barrier does not exceed 21.7 kcal/mol.

原文English
頁(從 - 到)4600-4603
頁數4
期刊Journal of the American Chemical Society
135
發行號12
DOIs
出版狀態Published - 2013 三月 27

All Science Journal Classification (ASJC) codes

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

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