Reaction Mechanism of Ethylene Aromatization over HZSM-5 Zeolite: From C4 to C6 Intermediates
文献类型：期刊论文
| 作者 | Cao Liang1; Zhou Danhong1; Xing Shuangying1; Li Xin2 |
| 刊名 | chinese journal of catalysis
 |
| 出版日期 | 2010-06-01 |
| 卷号 | 31期号:6页码:645-650 |
| 关键词 | density functional theory ethylene aromatization HZSM-5 zeolite reaction mechanism confinement effect |
| 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. |
| 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 |
| 关键词[WOS] | density-functional theory ; mo-based catalysts ; oniom method ; mo/hzsm-5 catalysts ; faujasite zeolite ; methane ; benzene ; framework ; zsm-5 ; dehydrogenation |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000279808000008 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/141635]  |
| 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 |
| 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 |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Cao Liang,Zhou Danhong,Xing Shuangying,&Li Xin.(2010).Reaction Mechanism of Ethylene Aromatization over HZSM-5 Zeolite: From C4 to C6 Intermediates.chinese journal of catalysis,31(6),645-650. |
| MLA | Cao Liang,et al."Reaction Mechanism of Ethylene Aromatization over HZSM-5 Zeolite: From C4 to C6 Intermediates".chinese journal of catalysis 31.6(2010):645-650. |
入库方式： OAI收割
来源：大连化学物理研究所
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