The influence of pore structure on reaction mechanism of propylene dimerization in zeolite: A theoretical viewpoint
文献类型：期刊论文
| 作者 | Li, Xin1,2; Shen, Wanling1 |
| 刊名 | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
 |
| 出版日期 | 2019-08-15 |
| 卷号 | 119期号:16页码:11 |
| 关键词 | confinement DFT olefin dimerization propylene zeolite |
| ISSN号 | 0020-7608 |
| DOI | 10.1002/qua.25962 |
| 英文摘要 | Molecular sieves have been widely used in the petrochemical industry as environment-friendly catalysts. The pore structure is an important factor influencing the catalytic performance of the zeolite. In this work, a combined Our own N-layered Integrated molecular Orbital and Molecular mechanics method was used to study the mechanism of propylene dimerization in four zeolites (ZSM-5, BEA, MCM-22, and MOR) with different pore structures. Comparing the stepwise mechanism and the concerted mechanism, it is found that the two mechanisms compete with each other in the macroporous BEA, MCM-22, and MOR zeolites, and both mechanisms are possible. However, in ZSM-5 zeolite with medium pore size, the propylene dimerization reaction tends to proceed according to the stepwise mechanism. Furthermore, no matter which mechanism is adopted, the activation energy of propylene dimerization reaction in MCM-22 is the smallest in the four zeolites, indicating that its MWW-type structure (A framework type defined by the International Zeolite Association) may be the most favorable pore structure for the reaction and possesses the highest catalytic activity. |
| 资助项目 | Henan University of Technology[0503/21420046] ; National Natural Science Foundation of China[21773056] ; National Natural Science Foundation of China[21703056] |
| WOS研究方向 | Chemistry ; Mathematics ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000473227100006 |
| 出版者 | WILEY |
| 源URL | [http://202.127.146.157/handle/2RYDP1HH/7687]  |
| 专题 | 中国科学院武汉植物园 |
| 通讯作者 | Li, Xin; Shen, Wanling |
| 作者单位 | 1.Henan Univ Technol, Coll Chem Chem & Environm Engn, Zhengzhou, Henan, Peoples R China 2.Chinese Acad Sci, Wuhan Inst Phys & Math, Wuhan Ctr Magnet Resonance, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan, Hubei, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Xin,Shen, Wanling. The influence of pore structure on reaction mechanism of propylene dimerization in zeolite: A theoretical viewpoint[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2019,119(16):11. |
| APA | Li, Xin,&Shen, Wanling.(2019).The influence of pore structure on reaction mechanism of propylene dimerization in zeolite: A theoretical viewpoint.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,119(16),11. |
| MLA | Li, Xin,et al."The influence of pore structure on reaction mechanism of propylene dimerization in zeolite: A theoretical viewpoint".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 119.16(2019):11. |
入库方式： OAI收割
来源：武汉植物园
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