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A DFT study of olefin metathesis over heterogeneous Mo/HBeta catalyst: The influence of Mo oxidation state
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
2009-11-15
DOI10.1016/j.theochem.2009.07.035
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
关键词[WOS]DENSITY-FUNCTIONAL THEORY ; NOBEL LECTURE ; ZEOLITE-BETA ; MAS NMR ; REACTIVITY ; MECHANISM ; CENTERS ; ALUMINA ; SITES ; N2O
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.
语种英语
WOS记录号WOS:000271338100025
引用统计
被引频次:6[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/141493
专题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
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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.
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