Influence of Acid Strength and Confinement Effect on the Ethylene Dimerization Reaction over Solid Acid Catalysts: A Theoretical Calculation Study

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	Influence of Acid Strength and Confinement Effect on the Ethylene Dimerization Reaction over Solid Acid Catalysts: A Theoretical Calculation Study
	Chu, Yueying 1,2; Han, Bing 1,2; Zheng, Anmin 1; Deng, Feng 1
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2012-06-14
卷号	116 期号:23 页码:12687-12695
英文摘要	The influence of both Bronsted acid strength and pore confinement effect on the ethylene dimerization reaction has been systematically studied by density functional theory (DFT) calculations. In the theoretical calculations, both stepwise and concerted reaction mechanisms are considered. It is demonstrated that the reactivity of the ethylene dimerization reaction can be significantly enhanced by increasing acid strength no matter which mechanism is included, while on the basis of activated barriers, the concerted mechanism is preferred on weak acids and two mechanisms are competitive when the acid strength increases to a medium strong acid. Due to the pore confinement effect that can effectively stabilize the ionic transition states of the dimerization reaction, the activity of the dimerization reaction is considerably improved inside the zeolite pore. Compared with the reaction on the isolated acid sites, the transition states of the stepwise reaction are more effectively stabilized than those of the concerted reaction inside the zeolite confined pore, resulting in the former reaction being preferred when the dimerization reaction occurs inside the zeolite confinement spaces. Additionally, on the basis of the systematic investigations on the alkene dimerization reactions over zeolites with varying pore sizes (such as ZSM-22, ZSM-S, and SSZ-13), it is demonstrated that ZSM-22 and ZSM-5 zeolites are effective catalysts for the ethylene dimerization.
WOS标题词	Science & Technology ; Physical Sciences ; Technology
类目[WOS]	Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
研究领域[WOS]	Chemistry ; Science & Technology - Other Topics ; Materials Science
关键词[WOS]	CHEMICAL-SHIFT ; PROPENE OLIGOMERIZATION ; ZEOLITE FRAMEWORKS ; AB-INITIO ; METHANOL ; CONVERSION ; H-ZSM-5 ; DENSITY ; HYDROCARBONS ; NMR
收录类别	SCI
语种	英语
WOS记录号	WOS:000305356200040
公开日期	2015-07-14
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/1691]
专题	武汉物理与数学研究所_磁共振应用研究部
作者单位	1.Chinese Acad Sci, Wuhan Inst Phys & Math, Wuhan Ctr Magnet Resonance, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Chu, Yueying,Han, Bing,Zheng, Anmin,et al. Influence of Acid Strength and Confinement Effect on the Ethylene Dimerization Reaction over Solid Acid Catalysts: A Theoretical Calculation Study[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2012,116(23):12687-12695.
APA	Chu, Yueying,Han, Bing,Zheng, Anmin,&Deng, Feng.(2012).Influence of Acid Strength and Confinement Effect on the Ethylene Dimerization Reaction over Solid Acid Catalysts: A Theoretical Calculation Study.JOURNAL OF PHYSICAL CHEMISTRY C,116(23),12687-12695.
MLA	Chu, Yueying,et al."Influence of Acid Strength and Confinement Effect on the Ethylene Dimerization Reaction over Solid Acid Catalysts: A Theoretical Calculation Study".JOURNAL OF PHYSICAL CHEMISTRY C 116.23(2012):12687-12695.