A DFT study of olefin metathesis over heterogeneous Mo/HBeta catalyst: The influence of Mo oxidation state
文献类型：期刊论文
| 作者 | Li, Xin1; Guan, Jing1; Zhou, Danhong1,2; Li, Guohui3; Han, Xiuwen1; Zhang, Weiping1; Bao, Xinhe1 |
| 刊名 | journal of molecular structure-theochem
 |
| 出版日期 | 2009-11-15 |
| 卷号 | 913期号:1-3页码:167-172 |
| 关键词 | Density functional theory Mo/HBeta catalyst Olefin metathesis Oxidation state Mo species |
| 英文摘要 | density functional theory (dft) calculations were performed to investigate the influence of mo oxidation state on the olefin metathesis over heterogeneous mo/hbeta catalyst. three cluster models of mo-methylidene active sites with different mo oxidation states were developed. the olefin such as ethene metathesis on mo-methylidene occurs via two elementary steps. i.e. the formation of the molybdacyclobutane intermediate and the opening of the four-membered ring. on the basis of the energy profiles, the energy barriers of the second step are largely dependent on the mo oxidation states, and the reaction rate of mo-methylidene active sites are found to decrease in the order of mo-v > mo-vi > mo-iv. (c) 2009 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] | density-functional theory ; nobel lecture ; zeolite-beta ; mas nmr ; reactivity ; mechanism ; centers ; alumina ; sites ; n2o |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000271338100025 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/141493]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China 2.Liaoning Normal Univ, Coll Chem & Chem Engn, Inst Chem Functionalized Mat, Dalian 116029, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Xin,Guan, Jing,Zhou, Danhong,et al. A DFT study of olefin metathesis over heterogeneous Mo/HBeta catalyst: The influence of Mo oxidation state[J]. journal of molecular structure-theochem,2009,913(1-3):167-172. |
| APA | Li, Xin.,Guan, Jing.,Zhou, Danhong.,Li, Guohui.,Han, Xiuwen.,...&Bao, Xinhe.(2009).A DFT study of olefin metathesis over heterogeneous Mo/HBeta catalyst: The influence of Mo oxidation state.journal of molecular structure-theochem,913(1-3),167-172. |
| MLA | Li, Xin,et al."A DFT study of olefin metathesis over heterogeneous Mo/HBeta catalyst: The influence of Mo oxidation state".journal of molecular structure-theochem 913.1-3(2009):167-172. |
入库方式： OAI收割
来源：大连化学物理研究所
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