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题名: DFT studies on the reaction mechanism of cross-metathesis of ethylene and 2-butylene to propylene over heterogeneous Mo/HBeta catalyst
作者: Li, Xin1, 2;  Guan, Jing1;  Zheng, Anmin3;  Zhou, Danhong1, 4;  Han, Xiuwen1;  Zhang, Weiping1;  Bao, Xinhe1
关键词: DFT calculations ;  Mo/HBeta catalyst ;  Olefin metathesis ;  Reaction mechanism ;  Active species
刊名: JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
发表日期: 2010-09-01
DOI: 10.1016/j.molcata.2010.07.007
卷: 330, 期:1-2, 页:99-106
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 study the detailed reaction mechanism of the cross-metathesis of ethylene and 2-butylene over heterogeneous Mo/HBeta catalysts. The whole process is divided into two stages: the initiation of Mo-carbene species from Mo-oxo precursors and the propagating process by these active sites to yield propylene. The formation of initial Mo-carbene takes place via the endothermic addition and the subsequent decomposition of the oxametallacyclobutane intermediate. In the propagating stage to yield the final products, Mo=CHCH3 firstly reacts with ethylene to form Mo=CH2, which would further react with 2-butylene to give another propylene molecule. The oxidation states of the Mo species have great influences on the reactivities associated with these two stages. It is unfavorable for Mo-IV-oxo precursors to produce Mo-alkylidene species compared with Mo-VI and Mo-V sites. The energy barriers indicate that the Mo-VI and Mo-V-alkylidene species could catalyze the olefin metathesis reaction, but Mo-V ones are more preferred to be the active sites. The calculation results are consistent with our previous XPS results. (C) 2010 Elsevier B.V. All rights reserved.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  RHENIUM OXIDE CATALYSTS ;  OLEFIN METATHESIS ;  THEORETICAL PERSPECTIVE ;  INITIAL RATES ;  ZEOLITE-BETA ;  ACTIVE-SITES ;  MAS NMR ;  MO ;  ALUMINA
语种: 英语
WOS记录号: WOS:000282632600013
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142015
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.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China
3.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Nucl Magnet Resonance & Atom & Mol, Wuhan 430071, Peoples R China
4.Liaoning Normal Univ, Coll Chem & Chem Engn, Inst Chem Functionalized Mat, Dalian 116029, Peoples R China

Recommended Citation:
Li, Xin,Guan, Jing,Zheng, Anmin,et al. DFT studies on the reaction mechanism of cross-metathesis of ethylene and 2-butylene to propylene over heterogeneous Mo/HBeta catalyst[J]. JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL,2010,330(1-2):99-106.
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