Density functional theory study on the hydrodesulfurization reactions of COS and CS2 with Mo3S9 model catalyst
文献类型：期刊论文
| 作者 | Yao, Xiao-Qian1; Li, Yong-Wang2 |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 2009-04-15 |
| 卷号 | 899期号:1-3页码:32-41 |
| 关键词 | COS CS2 Hydrodesulfurization Mo3S9 DFT |
| ISSN号 | 0166-1280 |
| 通讯作者 | Yao, XQ |
| 英文摘要 | 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. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | CHEMICAL-POTENTIAL ANALYSIS ; MOS2 100 SURFACE ; AB-INITIO ; THIOPHENE HYDRODESULFURIZATION ; ELECTRONIC-PROPERTIES ; AMORPHOUS MOLYBDENUM ; SULFIDE PARTICLES ; HYDROGEN COVERAGE ; CARBON-DISULFIDE ; SULFUR |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000264989300005 |
| 公开日期 | 2013-12-09 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/6686]  |
| 专题 | 过程工程研究所_湿法冶金清洁生产技术国家工程实验室 |
| 作者单位 | 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 |
| 推荐引用方式 GB/T 7714 | Yao, Xiao-Qian,Li, Yong-Wang. 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.(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. |
入库方式： OAI收割
来源：过程工程研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。