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题名: A DFT study of olefin metathesis over heterogeneous Mo/HBeta catalyst: The influence of Mo oxidation state
作者: Li, Xin1;  Guan, Jing1;  Zhou, Danhong1, 2;  Li, Guohui3;  Han, Xiuwen1;  Zhang, Weiping1;  Bao, Xinhe1
关键词: Density functional theory ;  Mo/HBeta catalyst ;  Olefin metathesis ;  Oxidation state ;  Mo species
刊名: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
发表日期: 2009-11-15
DOI: 10.1016/j.theochem.2009.07.035
卷: 913, 期:1-3, 页:167-172
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
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.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  NOBEL LECTURE ;  ZEOLITE-BETA ;  MAS NMR ;  REACTIVITY ;  MECHANISM ;  CENTERS ;  ALUMINA ;  SITES ;  N2O
语种: 英语
WOS记录号: WOS:000271338100025
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141493
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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