Origin of Zeolite Confinement Revisited by Energy Decomposition Analysis

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	Origin of Zeolite Confinement Revisited by Energy Decomposition Analysis
	Song, Benteng 1,2; Chu, Yueying 1; Li, Guangchao 1,4; Wang, Jiqing 2; Lo, An-Ya 3; Zheng, Anmin 1; Deng, Feng 1
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2016-12-08
卷号	120 期号:48 页码:27349-27363
英文摘要	Our previous work demonstrated that hydrocarbon species can be stabilized in the confined zeolite in the form of an ion pair, pi complex, and alkoxy species. Nevertheless, the interaction mechanism between the different reactants/intermediates and the zeolite framework remains undetermined, and thus, the origin of the zeolite confinement effect has not been thoroughly revealed. In this work, a recently developed energy decomposition analysis (EDA) method was applied to theoretically investigate the energy parameters of a series of hydrocarbon species confined in the zeolitic catalysts with different pore diameters. It is demonstrated that for the carbenium ion intermediates, the electrostatic interaction plays a key role in their stabilization; for the alkoxy species, both orbital and electrostatic interactions are the key factors, while for the neutral hydrocarbons, the dispersion interaction favors their stabilization. In addition, the principal components analysis (PCA) reveals that the dispersion interaction does not play a crucial role in improving the reaction activity due to the same extent of stabilization effect for different reaction species (e.g., reactant, transition state, intermediate, or product), and thus, the dispersion contribution would be counteracted in a specific zeolite catalytic reaction. In contrast, the difference in electrostatic interaction caused by the variations of charge characteristics of the various confined species considerably contributes to the decrease of the activation barrier and the increase of the reaction energy, which in turn largely promotes the catalytic performance of zeolite catalysts.
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]	DENSITY-FUNCTIONAL THEORY ; TO-OLEFINS CONVERSION ; SOLID ACID CATALYSTS ; IN-SITU NMR ; DFT CALCULATIONS ; AB-INITIO ; THEORETICAL CALCULATION ; ALKANE ACTIVATION ; HYDROCARBON-POOL ; PROTON AFFINITY
收录类别	SCI
语种	英语
WOS记录号	WOS:000389624400028
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/9995]
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, Natl Ctr Magnet Resonance Wuhan, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China 2.Hunan Univ Technol, Hunan Key Lab Green Packaging & Applicat Biol Nan, Zhuzhou 412008, Peoples R China 3.Natl Chin Yi Univ Technol, Dept Chem & Mat Engn, Taichung, Taiwan 4.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Song, Benteng,Chu, Yueying,Li, Guangchao,et al. Origin of Zeolite Confinement Revisited by Energy Decomposition Analysis[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2016,120(48):27349-27363.
APA	Song, Benteng.,Chu, Yueying.,Li, Guangchao.,Wang, Jiqing.,Lo, An-Ya.,...&Deng, Feng.(2016).Origin of Zeolite Confinement Revisited by Energy Decomposition Analysis.JOURNAL OF PHYSICAL CHEMISTRY C,120(48),27349-27363.
MLA	Song, Benteng,et al."Origin of Zeolite Confinement Revisited by Energy Decomposition Analysis".JOURNAL OF PHYSICAL CHEMISTRY C 120.48(2016):27349-27363.