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Density functional theory study on the hydrodesulfurization reactions of COS and CS2 with Mo3S9 model catalyst
Yao, Xiao-Qian1; Li, Yong-Wang2; Yao, XQ
2009-04-15
Source PublicationJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN0166-1280
Volume899Issue:1-3Pages:32-41
AbstractThe 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.
KeywordCos Cs2 Hydrodesulfurization Mo3s9 Dft
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1016/j.theochem.2008.12.011
Indexed BySCI
Language英语
WOS KeywordCHEMICAL-POTENTIAL ANALYSIS ; MOS2 100 SURFACE ; AB-INITIO ; THIOPHENE HYDRODESULFURIZATION ; ELECTRONIC-PROPERTIES ; AMORPHOUS MOLYBDENUM ; SULFIDE PARTICLES ; HYDROGEN COVERAGE ; CARBON-DISULFIDE ; SULFUR
WOS Research AreaChemistry
WOS SubjectChemistry, Physical
WOS IDWOS:000264989300005
Citation statistics
Cited Times:9[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/6686
Collection湿法冶金清洁生产技术国家工程实验室
Corresponding AuthorYao, XQ
Affiliation1.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
Recommended Citation
GB/T 7714
Yao, Xiao-Qian,Li, Yong-Wang,Yao, XQ. Density functional theory study on the hydrodesulfurization reactions of COS and CS2 with Mo3S9 model catalyst[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2009,899(1-3):32-41.
APA Yao, Xiao-Qian,Li, Yong-Wang,&Yao, XQ.(2009).Density functional theory study on the hydrodesulfurization reactions of COS and CS2 with Mo3S9 model catalyst.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,899(1-3),32-41.
MLA Yao, Xiao-Qian,et al."Density functional theory study on the hydrodesulfurization reactions of COS and CS2 with Mo3S9 model catalyst".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 899.1-3(2009):32-41.
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