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题名: Reaction Mechanism of Ethylene Aromatization over HZSM-5 Zeolite: From C4 to C6 Intermediates
作者: Cao Liang1;  Zhou Danhong1;  Xing Shuangying1;  Li Xin2
关键词: density functional theory ;  ethylene ;  aromatization ;  HZSM-5 zeolite ;  reaction mechanism ;  confinement effect
刊名: CHINESE JOURNAL OF CATALYSIS
发表日期: 2010-06-01
DOI: 10.3724/SP.J.1088.2010.91121
卷: 31, 期:6, 页:645-650
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Applied ;  Chemistry, Physical ;  Engineering, Chemical
研究领域[WOS]: Chemistry ;  Engineering
英文摘要: The ONIOM2 (B3LYP/6-31G(d,p):UFF) method based on the 78T cluster model was used to study the reaction mechanism of C4 to C6 intermediates during the ethylene aromatization over HZSM-5 zeolite. The catalytic mechanism of acidic zeolite and the effect of zeolite pore size on the shape selectivity for the products was discussed. The results indicated that the n-butoxide, which is the intermediate product of ethylene dimmerization, reacted with ethylene to form n-hexane alkoxide, but it was difficult to carry out further cyclization because of the restriction of the pore size of ZSM-5 zeolite. However, along the stepwise pathways, n-butoxide was transformed into n-butene through deprontonation and then reacted with ethylene to form 3-methylpentane alkoxide intermediate, which then formed methylcyclopentane through cyclization and deprotonation. The methylcyclopentane released a hydrogen molecule by the aid of zeolite acidic proton and formed the unstable methyl-cyclopentane carbonium, which then generated the cyclohexane carbonium through reconfiguration. The calculated activation energy was 158.42 kJ/mol for n-butoxide deprontonation, 130.71 kJ/mol for the oligomerization of 1-butene and ethylene, and 122.06 kJ/mol for the cyclization of 3-methylpentane alkoxide. As a result of the confinement of zeolite pore, the five-member ringed methylcyclopentane was formed as a crucial intermediate.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  MO-BASED CATALYSTS ;  ONIOM METHOD ;  MO/HZSM-5 CATALYSTS ;  FAUJASITE ZEOLITE ;  METHANE ;  BENZENE ;  FRAMEWORK ;  ZSM-5 ;  DEHYDROGENATION
语种: 英语
WOS记录号: WOS:000279808000008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141635
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Liaoning Normal Univ, Coll Chem & Chem Engn, Inst Chem Functionalized Mat, Dalian 116029, Liaoning, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Liaoning, Peoples R China

Recommended Citation:
Cao Liang,Zhou Danhong,Xing Shuangying,et al. Reaction Mechanism of Ethylene Aromatization over HZSM-5 Zeolite: From C4 to C6 Intermediates[J]. CHINESE JOURNAL OF CATALYSIS,2010,31(6):645-650.
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