Chemoselectivity during propene hydrogenation reaction over H-ZSM-5 zeolite: Insights from theoretical calculations
文献类型：期刊论文
| 作者 | Zheng, Anmin1; Liu, Shang-Bin2; Deng, Feng1 |
| 刊名 | MICROPOROUS AND MESOPOROUS MATERIALS
 |
| 出版日期 | 2009-05-01 |
| 卷号 | 121期号:1-3页码:158-165 |
| 关键词 | DFT calculation Propene hydrogenation reaction Product selectivity Reaction mechanism Zeolites Acidity |
| 通讯作者 | Deng, F (reprint author), Chinese Acad Sci, Wuhan Inst Phys & Math, Wuhan Ctr Magnet Resonance, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China. |
| 英文摘要 | A comprehensive study has been made on product selectivity and detailed reaction pathway invoked during propene hydrogenation reaction over H-ZSM-5 zeolite by DFT calculations based on an extended 64T cluster model. Accordingly, structural parameters and activation barrier heights as well as reaction energies can be deduced from the optimized adsorption complexes. By comparing with the results predicted based on simplified 8T cluster models, it is indicative that the carbonium ion transition states are effectively stabilized by the long-range electrostatic effects provoked by the zeolite framework. The stability of the propoxide complexes and the effects of acid strength on reaction mechanism were also investigated. It is found that the propene hydrogenation reaction is strictly kinetically controlled and the formation of i-propoxide is intrinsically much more favorable than n-propoxide over zeolites, particularly those with higher acidic strengths. (C) 2009 Elsevier Inc. All rights reserved. |
| WOS标题词 | Science & Technology ; Physical Sciences ; Technology |
| 类目[WOS] | Chemistry, Applied ; Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary |
| 研究领域[WOS] | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| 关键词[WOS] | STATE SHAPE SELECTIVITY ; C-C BONDS ; AB-INITIO ; TRANSITION-STATE ; ACIDIC ZEOLITE ; SOLID ACIDS ; PERIODIC CALCULATIONS ; PROTONATION REACTION ; ETHENE PROTONATION ; CHEMICAL-SHIFTS |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000265326400022 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/2231]  |
| 专题 | 武汉物理与数学研究所_2011年以前论文发表（包括2011年） |
| 作者单位 | 1.Chinese Acad Sci, Wuhan Inst Phys & Math, Wuhan Ctr Magnet Resonance, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China 2.Acad Sinica, Inst Atom & Mol Sci, Taipei 10617, Taiwan |
| 推荐引用方式 GB/T 7714 | Zheng, Anmin,Liu, Shang-Bin,Deng, Feng. Chemoselectivity during propene hydrogenation reaction over H-ZSM-5 zeolite: Insights from theoretical calculations[J]. MICROPOROUS AND MESOPOROUS MATERIALS,2009,121(1-3):158-165. |
| APA | Zheng, Anmin,Liu, Shang-Bin,&Deng, Feng.(2009).Chemoselectivity during propene hydrogenation reaction over H-ZSM-5 zeolite: Insights from theoretical calculations.MICROPOROUS AND MESOPOROUS MATERIALS,121(1-3),158-165. |
| MLA | Zheng, Anmin,et al."Chemoselectivity during propene hydrogenation reaction over H-ZSM-5 zeolite: Insights from theoretical calculations".MICROPOROUS AND MESOPOROUS MATERIALS 121.1-3(2009):158-165. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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