The Effect of Support Acidity on Olefin Metathesis over Heterogeneous Mo/HBeta Catalyst: A DFT Study

CORC > 武汉物理与数学研究所 > 中国科学院武汉物理与数学研究所 > 2011年以前论文发表（包括2011年）

	The Effect of Support Acidity on Olefin Metathesis over Heterogeneous Mo/HBeta Catalyst: A DFT Study
	Li, Xin 1,2; Zheng, Anmin 3; Guan, Jing 1; Han, Xiuwen 1; Zhang, Weiping 1; Bao, Xinhe 1
刊名	CATALYSIS LETTERS
	2010-08-01
卷号	138 期号:1-2 页码:116-123
关键词	DFT calculations Olefin metathesis Mo/HBeta catalyst Reaction mechanism Zeolite acidity
产权排序	第三
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.
学科主题	波谱分析
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000279454300019
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/2057]
专题	武汉物理与数学研究所_2011年以前论文发表（包括2011年）
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
推荐引用方式 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.