The influence of acid strength and pore size effect on propene elimination reaction over zeolites: A theoretical study
文献类型：期刊论文
| 作者 | Zheng, Anmin1 ; Shen, Wanling2; Li, Xin1,2
|
| 刊名 | MICROPOROUS AND MESOPOROUS MATERIALS
 |
| 出版日期 | 2019-04-01 |
| 卷号 | 278页码:121-129 |
| ISSN号 | 1387-1811 |
| 关键词 | Propene elimination DFT Methanol-to-Olefin Zeolite |
| DOI | 10.1016/j.micromeso.2018.11.026 |
| 英文摘要 | The methanol-to-olefins (MTO) reaction over zeolite catalysts is very important for both fundamental research and industrial application to produce light olefins. In this study, the influences of the Bronsted acid strength and pore size effect on the propene elimination in "hydrocarbon pool" (HCP) process over a series of zeolites are systematically investigated by density functional theory (DFT) calculations. The direct mechanism and indirect spiro mechanism with water as the proton transfer reagent in the propene elimination are considered. In the direct mechanism, the reactivity can be enhanced by increasing the acid strength. While, in the indirect mechanism, a moderate acidity is better. The indirect mechanism has a lower activation barrier than the direct one and thus is much more preferable. Because of the pore size effect, the SSZ-13 zeolite with the largest pore has the highest catalytic activity in the indirect mechanism. Following is the ZSM-5 zeolite. While, due to the serious steric hindrance, the reaction is hard to occur in the ZSM-22 zeolite with the smallest pore size. |
| WOS关键词 | TO-OLEFIN CATALYSIS ; REACTION-MECHANISM ; CO-REACTION ; HYDROCARBON FORMATION ; METHANOL ; CONVERSION ; SAPO-34 ; ETHENE ; CHANNEL ; H-ZSM-5 |
| 资助项目 | National Natural Science Foundation of China[21703056] ; National Natural Science Foundation of China[21773056] ; Science and Technology R&D Program of Henan Province[172102410044] ; Foundation of Province Key Laboratory of Transformation and Utilization of Cereal Resource[24400039] ; Foundation of State Key Laboratory of Catalysis[N-15-03] |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| 语种 | 英语 |
| 出版者 | ELSEVIER SCIENCE BV |
| WOS记录号 | WOS:000459841900015 |
| 资助机构 | National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science and Technology R&D Program of Henan Province ; Science and Technology R&D Program of Henan Province ; Foundation of Province Key Laboratory of Transformation and Utilization of Cereal Resource ; Foundation of Province Key Laboratory of Transformation and Utilization of Cereal Resource ; Foundation of State Key Laboratory of Catalysis ; Foundation of State Key Laboratory of Catalysis ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science and Technology R&D Program of Henan Province ; Science and Technology R&D Program of Henan Province ; Foundation of Province Key Laboratory of Transformation and Utilization of Cereal Resource ; Foundation of Province Key Laboratory of Transformation and Utilization of Cereal Resource ; Foundation of State Key Laboratory of Catalysis ; Foundation of State Key Laboratory of Catalysis ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science and Technology R&D Program of Henan Province ; Science and Technology R&D Program of Henan Province ; Foundation of Province Key Laboratory of Transformation and Utilization of Cereal Resource ; Foundation of Province Key Laboratory of Transformation and Utilization of Cereal Resource ; Foundation of State Key Laboratory of Catalysis ; Foundation of State Key Laboratory of Catalysis ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science and Technology R&D Program of Henan Province ; Science and Technology R&D Program of Henan Province ; Foundation of Province Key Laboratory of Transformation and Utilization of Cereal Resource ; Foundation of Province Key Laboratory of Transformation and Utilization of Cereal Resource ; Foundation of State Key Laboratory of Catalysis ; Foundation of State Key Laboratory of Catalysis |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/14046]  |
| 专题 | 中国科学院武汉物理与数学研究所 |
| 通讯作者 | Zheng, Anmin; Shen, Wanling |
| 作者单位 | 1.Chinese Acad Sci, Wuhan Ctr Magnet Resonance, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Inst Phys & Math, Wuhan 430071, Hubei, Peoples R China 2.Henan Univ Technol, Coll Chem Chem & Environm Engn, Prov Key Lab Transformat & Utilizat Cereal Resour, Zhengzhou 450001, Henan, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zheng, Anmin,Shen, Wanling,Li, Xin. The influence of acid strength and pore size effect on propene elimination reaction over zeolites: A theoretical study[J]. MICROPOROUS AND MESOPOROUS MATERIALS,2019,278:121-129. |
| APA | Zheng, Anmin,Shen, Wanling,&Li, Xin.(2019).The influence of acid strength and pore size effect on propene elimination reaction over zeolites: A theoretical study.MICROPOROUS AND MESOPOROUS MATERIALS,278,121-129. |
| MLA | Zheng, Anmin,et al."The influence of acid strength and pore size effect on propene elimination reaction over zeolites: A theoretical study".MICROPOROUS AND MESOPOROUS MATERIALS 278(2019):121-129. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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