Mechanistic aspect of ethanol synthesis from methanol under CO hydrogenation condition on MoSx cluster model catalysts

被引：16

作者：

Chen, Yan-Yan ^{[2
]}

Zhao, Xunhua ^{[2
]}

Wen, Xiao-Dong ^{[2
]}

Shi, Xue-Rong ^{[2
]}

Dong, Mei ^{[2
]}

Wang, Jianguo ^{[2
]}

Jiao, Haijun ^{[1
,2
]}

机构：

[1] Univ Rostock, Leibniz Inst Katalyse eV, D-18059 Rostock, Germany

[2] Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Shanxi, Peoples R China

来源：

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL | 2010年 / 329卷 / 1-2期

基金：

中国国家自然科学基金;

关键词：

DFT; Ethanol synthesis; MoSx; Syngas; Computational model; DENSITY-FUNCTIONAL THEORY; CHEMICAL-POTENTIAL ANALYSIS; FISCHER-TROPSCH SYNTHESIS; TOTAL-ENERGY CALCULATIONS; MIXED ALCOHOL SYNTHESIS; CARBON BOND FORMATION; WAVE BASIS-SET; AB-INITIO; SYNTHESIS GAS; HYDROTREATING CATALYSTS;

D O I：

10.1016/j.molcata.2010.06.021

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The mechanism of ethanol synthesis from methanol under synthesis gas utilizing non-stoichiometric Mo20S43 and Mo20S36 clusters as model catalysts has been computed on the basis of density functional theory. The first step is methanol hydrogenolysis to form surface CH3, and the second step is CO insertion into surface CH3 to form surface acyl (CH3CO). The third step is surface acyl hydrogenation to form ethanol. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：77 / 85

页数：9

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