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Roles of 8-ring and 12-ring channels in mordenite for carbonylation reaction: From the perspective of molecular adsorption and diffusion

文献类型：期刊论文

作者Zheng, Anmin2; Huang, Ling2; Li, Guangchao1,2; Tang, Xiaomin1,2; Wang, Guiru1,2; Yi, Xianfeng2; Liu, Zhiqiang2
刊名JOURNAL OF CATALYSIS
出版日期2019
卷号369页码:335-344
关键词Zeolite Carbonylation reaction Diffusion dynamics Reaction mechanism
ISSN号0021-9517
DOI10.1016/j.jcat.2018.11.024
英文摘要Carbonylation of dimethyl ether with CO on zeolites is an industrially applied and environmentally friendly process for the production of methyl acetate. Compared with other 8-ring or 12-ring zeolite catalysts, mordenite (MOR) shows the most excellent performance for the carbonylation reaction. In this work, the diffusion behaviors of reactant and product molecules involved in carbonylation on MOR have been investigated by Monte Carlo associated with molecular dynamics simulation. Based on adsorption density map, diffusion trajectory and diffusion coefficient of reaction species, it is demonstrated that 8 ring and 12-ring pores of MOR play dramatically different roles. The 8-ring side pockets serve as the critical reactive centers not only due to the low activation barrier conferred by the constrained environment, but also owing to the aggregation of CO molecules around active sites, while 12-ring provide transport channels for both reactants and products. Therefore, the diffusion dynamics for reaction species, together with the reaction kinetics of the rate-determining step could significantly promote the activity of the carbonylation reaction inside MOR zeolite. Meanwhile, the diffusion dynamics and reaction kinetics for other zeolites with different pore frameworks (i.e., FER, GON, ATS, IRN, GME and OFF) has also been studied in detail, which further confirms our findings on carbonylation reaction inside MOR. (C) 2018 Elsevier Inc. All rights reserved.
WOS关键词DIMETHYL ETHER ; SELECTIVE CARBONYLATION ; DME CARBONYLATION ; LOCAL-STRUCTURE ; METHYL ACETATE ; FORCE-FIELD ; ACID SITES ; ZEOLITE ; DYNAMICS ; METHANOL
资助项目National Natural Science Foundation of China[21522310] ; National Natural Science Foundation of China[21473244] ; National Natural Science Foundation of China[91645112] ; National Natural Science Foundation of China[51503222] ; Key Research Program of Frontier Sciences, CAS[QYZDB-SSW-SLH026] ; Natural Science Foundation of Hubei Province of China[2018CFA009] ; Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund[U1501501]
WOS研究方向Chemistry ; Engineering
语种英语
WOS记录号WOS:000460711700035
出版者ACADEMIC PRESS INC ELSEVIER SCIENCE
资助机构National Natural Science Foundation of China ; National Natural Science Foundation of China ; Key Research Program of Frontier Sciences, CAS ; Key Research Program of Frontier Sciences, CAS ; Natural Science Foundation of Hubei Province of China ; Natural Science Foundation of Hubei Province of China ; Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund ; Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Key Research Program of Frontier Sciences, CAS ; Key Research Program of Frontier Sciences, CAS ; Natural Science Foundation of Hubei Province of China ; Natural Science Foundation of Hubei Province of China ; Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund ; Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Key Research Program of Frontier Sciences, CAS ; Key Research Program of Frontier Sciences, CAS ; Natural Science Foundation of Hubei Province of China ; Natural Science Foundation of Hubei Province of China ; Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund ; Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Key Research Program of Frontier Sciences, CAS ; Key Research Program of Frontier Sciences, CAS ; Natural Science Foundation of Hubei Province of China ; Natural Science Foundation of Hubei Province of China ; Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund ; Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund
源URL[http://ir.wipm.ac.cn/handle/112942/14081]  
专题中国科学院武汉物理与数学研究所
通讯作者Zheng, Anmin
作者单位1.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
2.Chinese Acad Sci, State Key Lab Magnet Resonance & Atom & Mol Phys, Key Lab Magnet Resonance Biol Syst, Natl Ctr Magnet Resonance Wuhan,Wuhan Inst Phys &, Wuhan 430071, Hubei, Peoples R China
推荐引用方式
GB/T 7714		 Zheng, Anmin,Huang, Ling,Li, Guangchao,et al. Roles of 8-ring and 12-ring channels in mordenite for carbonylation reaction: From the perspective of molecular adsorption and diffusion[J]. JOURNAL OF CATALYSIS,2019,369:335-344.
APA Zheng, Anmin.,Huang, Ling.,Li, Guangchao.,Tang, Xiaomin.,Wang, Guiru.,...&Liu, Zhiqiang.(2019).Roles of 8-ring and 12-ring channels in mordenite for carbonylation reaction: From the perspective of molecular adsorption and diffusion.JOURNAL OF CATALYSIS,369,335-344.
MLA Zheng, Anmin,et al."Roles of 8-ring and 12-ring channels in mordenite for carbonylation reaction: From the perspective of molecular adsorption and diffusion".JOURNAL OF CATALYSIS 369(2019):335-344.

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来源：武汉物理与数学研究所

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