DFT studies on the activation of C-H bonds on V/P mixed oxides

被引：4

作者：

Fu, Gang ^{[1
]}

Yuan, Ruming ^{[1
]}

Wang, Pei ^{[1
]}

Wan, Huilin ^{[1
]}

机构：

[1] Xiamen Univ, State Key Lab Phys Chem Solid Surfaces, Coll Chem & Chem Engn, Xiamen 361005, Fujian, Peoples R China

来源：

CHINESE JOURNAL OF CATALYSIS | 2015年 / 36卷 / 09期

基金：

中国国家自然科学基金;

关键词：

Density functional theory; Selective oxidation; Light alkanes; H atom abstraction; Vanadium/Phosphorus mixed oxide; Cluster model; HYDROGEN-ATOM ABSTRACTION; MOLECULAR-ORBITAL METHODS; TRANSITION-METAL OXIDES; MALEIC-ANHYDRIDE; HARTREE-FOCK; N-BUTANE; METHANE; FUNCTIONALIZATION; THERMOCHEMISTRY; MECHANISMS;

D O I：

10.1016/S1872-2067(15)60905-6

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

We carried out DFT calculations on the activation of C-H bonds on V/P mixed oxides. A set of oxo clusters, V4-xPxO10 (x = 0-4), used as model catalysts showed that the PO-H bond was stronger than the VO-H bond and the proton was preferentially bonded to the P=O bond. However, for alkane activation, the P=O was not the active site as expected because the activation requires a large reorganization energy. In addition, the results showed that the P=O bond played a role in the activation of intermediates with a more acidic C-H bond, such as 2-butene and 2,5-dihydrofuran. (C) 2015, Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by Elsevier B.V. All rights reserved.

引用

页码：1528 / 1534

页数：7

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