Pore Selectivity for Olefin Protonation Reactions Confined inside Mordenite Zeolite: A Theoretical Calculation Study

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	Pore Selectivity for Olefin Protonation Reactions Confined inside Mordenite Zeolite: A Theoretical Calculation Study
	Chu, Yueying 1,2; Han, Bing 1,2; Zheng, Anmin 1; Yi, Xianfeng 1,2; Deng, Feng 1
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2013-02-07
卷号	117 期号:5 页码:2194-2202
英文摘要	The activity of olefins protonated by Bronsted acid sties in different pore structures (12-MR and 8-MR channel) of mordenite (MOR) zeolite is investigated by the B3LYP+D/6-31G(D,P)//ONIOM(B3LYP/6-31G(D,P):MNDO) method to reveal the pore selectivity for the protonation reaction. It is demonstrated that for ethene, the size of the molecule is smaller compared with the zeolite pores (both 12-MR and 8-MR channels), the pore confinement effect is weak, and the intrinsic acid strength of the solid acid plays a key role in the reaction, resulting in that the ethene protonation occurs preferentially at the strong acid sites within the 12-MR channel. For propene, the reaction can occur inside both channels (12-MR and 8-MR) due to the reactant being well fitted into the 8-MR channel of MOR zeolite. In this case, the confinement effect that stabilizes the intermediates and transition states compensates the deficiency of acid sites in the 8-MR channel. However, for the bulky isobutene, the protonation reaction occurs selectively in the 12-MR channel as the size of the reactant is larger than the size of the 8-MR channel, which results in a pronounced destabilizing effect due to the steric constraint.
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]	STATE NMR-SPECTROSCOPY ; QUANTUM-MECHANICS ; ELECTROPHILIC REACTIONS ; SKELETAL ISOMERIZATION ; ALKANE ACTIVATION ; HYDROXYL-GROUPS ; FRAMEWORK ; HYDROCARBONS ; ETHYLENE ; INITIO
收录类别	SCI
语种	英语
WOS记录号	WOS:000314907700024
公开日期	2015-07-14
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/932]
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. Pore Selectivity for Olefin Protonation Reactions Confined inside Mordenite Zeolite: A Theoretical Calculation Study[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2013,117(5):2194-2202.
APA	Chu, Yueying,Han, Bing,Zheng, Anmin,Yi, Xianfeng,&Deng, Feng.(2013).Pore Selectivity for Olefin Protonation Reactions Confined inside Mordenite Zeolite: A Theoretical Calculation Study.JOURNAL OF PHYSICAL CHEMISTRY C,117(5),2194-2202.
MLA	Chu, Yueying,et al."Pore Selectivity for Olefin Protonation Reactions Confined inside Mordenite Zeolite: A Theoretical Calculation Study".JOURNAL OF PHYSICAL CHEMISTRY C 117.5(2013):2194-2202.