The critical role of phosphate in vanadium phosphate oxide for the catalytic activation and functionalization of n-butane to maleic anhydride | Health & Environmental Research Online (HERO)

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Citation
Tags

HERO ID

2822937

Reference Type

Journal Article

Title

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

Author(s)

Cheng, MJ; Goddard, WA

Year

2013

Is Peer Reviewed?

Yes

Journal

Journal of the American Chemical Society
ISSN: 0002-7863
EISSN: 1520-5126

Volume

135

Issue

Page Numbers

4600-4603

Language

English

PMID

23432331

DOI

10.1021/ja3115746

Web of Science Id

WOS:000317032000007

Abstract

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 V(V)OPO4 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(IV)O)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 V(V) 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.