Computational Screening of Zeolite Catalysts for MTO Reaction | |
Sun, Lei1; Deng, Wei-Qiao1; Zhang, Ya-Dong2; Liu, Xue-Jing1 | |
刊名 | CHEMISTRYSELECT
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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. |
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