A DFT study on the adsorption and dissociation of methanol over MoS2 surface

被引：40

作者：

Chen, Yan-Yan ^{[1
,2
]}

Dong, Mei ^{[1
]}

Qin, Zhangfeng ^{[1
]}

Wen, Xiao-Dong ^{[1
]}

Fan, Weibin ^{[1
]}

Wang, Jianguo ^{[1
]}

机构：

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

[2] Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China

来源：

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL | 2011年 / 338卷 / 1-2期

基金：

中国国家自然科学基金;

关键词：

DFT; Methanol; Adsorption; Dissociation; MoS2; DENSITY-FUNCTIONAL THEORY; TOTAL-ENERGY CALCULATIONS; CARBON BOND FORMATION; WAVE BASIS-SET; AB-INITIO; HIGHER ALCOHOLS; CU/ZNO/AL2O3; CATALYSTS; ELECTRONIC-PROPERTIES; CO HYDROGENATION; SYNTHESIS GAS;

D O I：

10.1016/j.molcata.2011.01.024

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 adsorption and subsequent dissociative reaction of methanol on the bald Mo-edge, 50% Mo-edge, and 50% S-edge of MoSx clusters were investigated by using density functional theory (DFT). The calculation results showed that the adsorption of methanol molecule through its oxygen atom prefers the corner sites to the edge sites of MoSx surfaces. The pathways of methanol dissociation via C-H, C-O and O-H bond scissions are considered and O-H bond scission is found to be the most favorable pathway on the MoS2 surface: the activation barrier is 0.45 eV on the bald Mo-edge and about 1.0 eV on the 50% Mo-edge and 50% S-edge. Among the intermediates formed from methanol dissociation, CH3O is the dominant surface species after the MoS2 surface is exposed to methanol. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：44 / 50

页数：7

共 52 条

[1] STUDY OF FISCHER-TROPSCH SYNTHESIS OVER FE/SIO2 - EFFECT OF DIETHYLAMINE ON HYDROCARBON AND ALCOHOL PRODUCTION [J].