Computational Screening of Zeolite Catalysts for MTO Reaction

doi:10.1002/slct.201701483

	Computational Screening of Zeolite Catalysts for MTO Reaction
	Sun, Lei 1; Deng, Wei-Qiao 1; Zhang, Ya-Dong 2; Liu, Xue-Jing 1
刊名	CHEMISTRYSELECT
	2017-10-31
卷号	2 期号:31 页码:10290-10294
关键词	Adsorption Computational Screening Gcmc Simulations Mto Intermediates Zeolite Topologies
ISSN号	2365-6549
DOI	10.1002/slct.201701483
文献子类	Article
英文摘要	In this work, we proposed a design principle that the shape selectivity of zeolite topologies on the methanol to olefin (MTO) intermediates controls products selectivity. We used such principle to screen zeolite topologies by grand canonical Monte Carlo (GCMC) simulations to find optimal topologies. The results show that the hexamethylbenzene (M1) and 1,2,3,5-tetramethylbenzene (M1') respectively function as the core intermediate for the topologies of zeolites rho (RHO), chabazite (CHA) and socony mobil-five (MFI) to produce both ethylene and propylene. The topology of sunbury zeolite-four (SZR) can selectively generate ethylene through the M1' while the topologies of zeolites instituto de tecnologia quimica valencia-fifty (IFY) and aluminophosphate-twenty two (AWW) can selectively produce propylene through respective M1 and M1'. We also found that the order of adsorption amounts of naphthalene is consistent with the severity order of coke deposition of zeolites MFI, deca-dodecasil 3R (DDR), edinburgh univerisity-one (EUO), beta polymorph A (*BEA) and faujasite (FAU). We further investigated the resistance to naphthalene of screened zeolite topologies and found that the topologies of AWW and SZR zeolites are superior to DDR zeolite.
WOS关键词	TO-HYDROCARBONS REACTION ; OLEFIN CONVERSION ; METHANOL CONVERSION ; HEPTAMETHYLBENZENIUM CATION ; THEORETICAL INSIGHTS ; REACTION-MECHANISM ; MOLECULAR-SIEVES ; REACTION CENTERS ; POOL MECHANISM ; COKE FORMATION
WOS研究方向	Chemistry
语种	英语
出版者	WILEY-V C H VERLAG GMBH
WOS记录号	WOS:000417411400060
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/169200]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Deng, Wei-Qiao
作者单位	1.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian Natl Lab Clean Energy, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Nanjing Univ Sci & Technol, Dept Appl Phys, Nanjing 210094, Jiangsu, Peoples R China
推荐引用方式 GB/T 7714	Sun, Lei,Deng, Wei-Qiao,Zhang, Ya-Dong,et al. Computational Screening of Zeolite Catalysts for MTO Reaction[J]. CHEMISTRYSELECT,2017,2(31):10290-10294.
APA	Sun, Lei,Deng, Wei-Qiao,Zhang, Ya-Dong,&Liu, Xue-Jing.(2017).Computational Screening of Zeolite Catalysts for MTO Reaction.CHEMISTRYSELECT,2(31),10290-10294.
MLA	Sun, Lei,et al."Computational Screening of Zeolite Catalysts for MTO Reaction".CHEMISTRYSELECT 2.31(2017):10290-10294.