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The Effect of Support Acidity on Olefin Metathesis over Heterogeneous Mo/HBeta Catalyst: A DFT Study
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
2010-08-01
DOI10.1007/s10562-010-0382-4
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
关键词[WOS]DENSITY-FUNCTIONAL THEORY ; SOLID-STATE NMR ; ZEOLITE-BETA ; AB-INITIO ; MO ; ALUMINA ; SITES ; OXIDE ; MECHANISM ; EXCHANGE
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.
语种英语
WOS记录号WOS:000279454300019
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被引频次:11[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/321008/141829
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.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
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GB/T 7714
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.
APA Li, Xin,Zheng, Anmin,Guan, Jing,Han, Xiuwen,Zhang, Weiping,&Bao, Xinhe.(2010).The Effect of Support Acidity on Olefin Metathesis over Heterogeneous Mo/HBeta Catalyst: A DFT Study.CATALYSIS LETTERS,138(1-2),116-123.
MLA Li, Xin,et al."The Effect of Support Acidity on Olefin Metathesis over Heterogeneous Mo/HBeta Catalyst: A DFT Study".CATALYSIS LETTERS 138.1-2(2010):116-123.
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