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

能源化学(英文) ›› 2013, Vol. 22 ›› Issue (6): 914-918.

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

Chuanming Wang^a, Bowei Li^b, Yangdong Wang^a, Zaiku Xie^a

a. Shanghai Research Institute of Petrochemical Technology, SINOPEC, Shanghai 201208, China;
b. School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai 200237, China

收稿日期:2013-04-14 修回日期:2013-05-28 出版日期:2013-11-20 发布日期:2013-11-28
通讯作者: Chuanming Wang, Zaiku Xie
基金资助:
This work is supported by the National Basic Research Program of China (2009CB623504), the National Science Foundation of China (21103231) and Shanghai Science Foundation (11ZR1449700).

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

Chuanming Wang^a, Bowei Li^b, Yangdong Wang^a, Zaiku Xie^a

a. Shanghai Research Institute of Petrochemical Technology, SINOPEC, Shanghai 201208, China;
b. School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai 200237, China

Received:2013-04-14 Revised:2013-05-28 Online:2013-11-20 Published:2013-11-28
Supported by:
This work is supported by the National Basic Research Program of China (2009CB623504), the National Science Foundation of China (21103231) and Shanghai Science Foundation (11ZR1449700).

摘要/Abstract

摘要： Selectivity control is a difficult scientific and industrial challenge in methanol-to-olefins (MTO) conversion. It has been experimentally established that the topology of zeolite catalysts influenced the distribution of products. Besides the topology effect on reaction kinetics, the topology influences the diffusion of reactants and products in catalysts as well. In 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 temperatures. The 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 CHA. This ratio decreases with the increase of temperature in the four investigated zeolites. The 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.

关键词: methanol-to-olefins conversion, diffusion, zeolites, ethene, propene, molecular dynamics simulation

Abstract: Selectivity control is a difficult scientific and industrial challenge in methanol-to-olefins (MTO) conversion. It has been experimentally established that the topology of zeolite catalysts influenced the distribution of products. Besides the topology effect on reaction kinetics, the topology influences the diffusion of reactants and products in catalysts as well. In 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 temperatures. The 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 CHA. This ratio decreases with the increase of temperature in the four investigated zeolites. The 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.

Key words: methanol-to-olefins conversion, diffusion, zeolites, ethene, propene, molecular dynamics simulation

Chuanming Wang, Bowei Li, Yangdong Wang, Zaiku Xie. Insight into the topology effect on the diffusion of ethene and propene in zeolites：A molecular dynamics simulation study[J]. 能源化学(英文), 2013, 22(6): 914-918.

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

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

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