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	Kinetics and thermodynamics of polymethylbenzene formation over zeolites with different pore sizes for understanding the mechanisms of methanol to olefin conversion - a computational study
	Chen, Yan-Yan1; Wei, Zhihong1; Wang, Sen1,2; Li, Junfen1; Dong, Mei1; Qin, Zhangfeng1; Wang, Jianguo1; Jiao, Haijun1,3; Fan, Weibin1
刊名	Catalysis science & technology
	2016
卷号	6期号:14页码:5326-5335
ISSN号	2044-4753
DOI	10.1039/c6cy00465b
通讯作者	Jiao, haijun(haijun.jiao@catalysis.de) ; Fan, weibin(fanwb@sxicc.ac.cn)
英文摘要	On the basis of density functional theory including dispersion correction (omega b97xd), the thermodynamics and kinetics of the formation of polymethylbenzene intermediates in methanol to olefin conversion over zeolites with different pore sizes have been systematically computed. the agreement between the experimental and theoretical adsorption enthalpies of the several polymethylbenzenes over h-fau reasonably validates the applied models and methods, and reveals the importance of dispersion correction in the space confinement and electrostatic stabilization of the zeolite framework. the free energies of the step-wise formation of the polymethylbenzenes show that the most favorable active hydrocarbon pool intermediates are pentamethylbenzene and hexamethylbenzene over h-bea and h-sapo-34, as well as tetra-methylbenzene over h-zsm-5 and h-zsm-22. these stable polymethylbenzenes are also precursors for the formation of geminal methylated cationic intermediates on the basis of kinetic and thermodynamic analyses. the agreement of the thermodynamic and kinetic results on the favorable intermediates validates the use of gibbs free reaction energies to estimate the primary component of the intermediates in the various zeolites. all these pore-size-dependent differences among the zeolites show their enhanced confinement effect, which is mainly influenced by the short-range electrostatic potential including stabilization and repulsion.
WOS关键词	TO-HYDROCARBONS REACTION ; BRONSTED ACID SITES ; AROMATIC-HYDROCARBONS ; HEPTAMETHYLBENZENIUM CATION ; THEORETICAL INSIGHTS ; SHAPE-SELECTIVITY ; CARBENIUM IONS ; MTO REACTION ; CO-REACTION ; H-BETA
WOS研究方向	Chemistry
WOS类目	Chemistry, Physical
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000379438000009
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2374585
专题	中国科学院大学
通讯作者	Jiao, Haijun; Fan, Weibin
作者单位	1.Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Shanxi, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Univ Rostock, Leibniz Inst Katalyse eV, Albert Einstein Str 29A, D-18059 Rostock, Germany
推荐引用方式 GB/T 7714	Chen, Yan-Yan,Wei, Zhihong,Wang, Sen,et al. Kinetics and thermodynamics of polymethylbenzene formation over zeolites with different pore sizes for understanding the mechanisms of methanol to olefin conversion - a computational study[J]. Catalysis science & technology,2016,6(14):5326-5335.
APA	Chen, Yan-Yan.,Wei, Zhihong.,Wang, Sen.,Li, Junfen.,Dong, Mei.,...&Fan, Weibin.(2016).Kinetics and thermodynamics of polymethylbenzene formation over zeolites with different pore sizes for understanding the mechanisms of methanol to olefin conversion - a computational study.Catalysis science & technology,6(14),5326-5335.
MLA	Chen, Yan-Yan,et al."Kinetics and thermodynamics of polymethylbenzene formation over zeolites with different pore sizes for understanding the mechanisms of methanol to olefin conversion - a computational study".Catalysis science & technology 6.14(2016):5326-5335.

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