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题名: The Effect of Support Acidity on Olefin Metathesis over Heterogeneous Mo/HBeta Catalyst: A DFT Study
作者: Li, Xin1, 2;  Zheng, Anmin3;  Guan, Jing1;  Han, Xiuwen1;  Zhang, Weiping1;  Bao, Xinhe1
关键词: DFT calculations ;  Olefin metathesis ;  Mo/HBeta catalyst ;  Reaction mechanism ;  Zeolite acidity
刊名: CATALYSIS LETTERS
发表日期: 2010-08-01
DOI: 10.1007/s10562-010-0382-4
卷: 138, 期:1-2, 页:116-123
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: The effect of support acidity on the cross-metathesis of ethylene and 2-butylene to propylene over heterogeneous Mo/HBeta catalyst was studied by density functional theory (DFT) calculations. The zeolite acidity was mimicked by changing the terminating Si-H bond lengths. Both of the initiating formation and propagating processes of Mo-carbene were investigated. It is found that there is a correlation between the zeolite acidity and the activation barrier. The influence of acidity on the initial Mo-carbene formation process is greater than that on the next process catalyzed by this active site. Theoretical calculations reveal that the heterogeneous catalyst with more acidic support could have better olefin metathesis activities, which is consistent with the experimental findings in the literature.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  SOLID-STATE NMR ;  ZEOLITE-BETA ;  AB-INITIO ;  MO ;  ALUMINA ;  SITES ;  OXIDE ;  MECHANISM ;  EXCHANGE
语种: 英语
WOS记录号: WOS:000279454300019
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141829
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, State Key Lab Nucl Magnet Resonance & Atom & Mol, Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China

Recommended Citation:
Li, Xin,Zheng, Anmin,Guan, Jing,et al. The Effect of Support Acidity on Olefin Metathesis over Heterogeneous Mo/HBeta Catalyst: A DFT Study[J]. CATALYSIS LETTERS,2010,138(1-2):116-123.
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