Density functional theory study on the hydrodesulfurization reactions of COS and CS2 with Mo3S9 model catalyst

被引：17

作者：

Yao, Xiao-Qian ^{[1
]}

Li, Yong-Wang ^{[2
]}

机构：

[1] Chinese Acad Sci, Inst Proc Engn, Res Lab Green Chem & Technol, Beijing 100190, Peoples R China

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

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2009年 / 899卷 / 1-3期

基金：

中国国家自然科学基金;

关键词：

COS; CS2; Hydrodesulfurization; Mo3S9; DFT; CHEMICAL-POTENTIAL ANALYSIS; MOS2; 100; SURFACE; AB-INITIO; THIOPHENE HYDRODESULFURIZATION; ELECTRONIC-PROPERTIES; AMORPHOUS MOLYBDENUM; HYDROGEN; SULFUR; SULFIDE; ACTIVATION;

D O I：

10.1016/j.theochem.2008.12.011

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 catalytic hydrodesulfurization (HDS) reactions of COS and CS2 with Mo3S9 cluster have been systematically investigated as a part of HDS of industrial feedstocks by DFT-based method. A detailed description of mechanisms is given, and different pathways are discussed and compared. It is found that the S in COS and CS2 will be hydrogenated, and the reactions will lead to formations of H2S, CO and CS. Comparing with COS, CS2 reacts with lower activation free energy and shows more reaction activity. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：32 / 41

页数：10

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