Insight into the topology effect on the diffusion of ethene and propene in zeolites: A molecular dynamics simulation study

作     者：Chuanming Wang Bowei Li Yangdong Wang Zaiku Xie 

作者机构：Shanghai Research Institute of Petrochemical TechnologySINOPEC School of Chemistry and Molecular Engineering East China University of Science and Technology 

出 版 物：《Journal of Energy Chemistry》 (能源化学（英文版）)

年 卷 期：2013年第22卷第6期

页      面：914-918页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：supported by the National Basic Research Program of China (2009CB623504) the National Science Foundation of China (21103231) Shanghai Science Foundation (11ZR1449700) 

主　　题：methanol-to-olefins conversion diffusion zeolites ethene propene molecular dynamics simulation 

摘      要：Selectivity control is a difficult scientific and industrial challenge in methanol-to-olefins(MTO)*** has been experimentally established that the topology of zeolite catalysts influenced the distribution of *** the topology effect on reaction kinetics,the topology influences the diffusion of reactants and products in catalysts as *** this work,by using COMPASS force-field molecular dynamics method,we investigated the intracrystalline diffusion of ethene and propene in four different zeolites,CHA,MFI,BEA and FAU,at different *** self-diffusion coefficients and diffusion activation barriers were calculated.A strong restriction on the diffusion of propene in CHA was observed because the self-diffusion coefficient ratio of ethene to propene is larger than 18 and the diffusion activation barrier of propene is more than 20 kJ/mol in *** ratio decreases with the increase of temperature in the four investigated *** shape selectivity on products from diffusion perspective can provide some implications on the understanding of the selectivity difference between HSAPO-34 and HZSM-5 catalysts for the MTO conversion.