Mechanism of alkane H/D exchange over zeolite H-ZSM-5 at low temperature: a combined computational and experimental study | |
Chu, Yueying1; Xue, Nianhua2; Xu, Bolian2; Ding, Qian3,4; Feng, Zhaochi3; Zheng, Anmin1; Deng, Feng1 | |
刊名 | CATALYSIS SCIENCE & TECHNOLOGY |
2016 | |
卷号 | 6期号:14页码:5350-5363 |
英文摘要 | Theoretical calculations have provided fundamental insights into the possible pathways for the H/D exchange of isobutane with H-ZSM-5 zeolite at room temperature. It is theoretically demonstrated that neither the direct exchange mechanism nor the indirect bimolecular hydride transfer mechanism is an efficient route for isobutane activation due to high activation barriers, which possibly prohibit H/D exchange at low temperatures. It is revealed that a trace of olefin impurities can considerably accelerate the formation of an alkoxyl intermediate which is involved in the bimolecular hydride transfer mechanism. Once the alkoxyl intermediate is generated from the olefin impurities, the catalytic cycle is self-sustaining. On the other hand, the theoretical calculations also illustrate that the extra-framework aluminum (EFAl) species in the dealuminated zeolite has no obvious promotional effect on the H/D exchange. Furthermore, our calculations are also consistent with the experimental results. |
WOS标题词 | Science & Technology ; Physical Sciences |
类目[WOS] | Chemistry, Physical |
研究领域[WOS] | Chemistry |
关键词[WOS] | EXTRA-FRAMEWORK ALUMINUM ; SOLID-STATE NMR ; DENSITY-FUNCTIONAL THEORY ; H BOND ACTIVATION ; HYDRIDE TRANSFER ; EXTRAFRAMEWORK ALUMINUM ; THEORETICAL CALCULATION ; SULFATED ZIRCONIA ; ZSM-5 ZEOLITE ; HIGH-FIELD |
收录类别 | SCI |
语种 | 英语 |
WOS记录号 | WOS:000379438000011 |
内容类型 | 期刊论文 |
源URL | [http://ir.wipm.ac.cn/handle/112942/9462] |
专题 | 武汉物理与数学研究所_磁共振应用研究部 |
作者单位 | 1.Chinese Acad Sci, State Key Lab Magnet Resonance & Atom & Mol Phys, Natl Ctr Magnet Resonance Wuhan, Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China 2.Nanjing Univ, Key Lab Mesoscop Chem, Sch Chem & Chem Engn, Nanjing 210093, Jiangsu, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China 4.Chinese Acad Sci, Grad Univ, Beijing 100864, Peoples R China |
推荐引用方式 GB/T 7714 | Chu, Yueying,Xue, Nianhua,Xu, Bolian,et al. Mechanism of alkane H/D exchange over zeolite H-ZSM-5 at low temperature: a combined computational and experimental study[J]. CATALYSIS SCIENCE & TECHNOLOGY,2016,6(14):5350-5363. |
APA | Chu, Yueying.,Xue, Nianhua.,Xu, Bolian.,Ding, Qian.,Feng, Zhaochi.,...&Deng, Feng.(2016).Mechanism of alkane H/D exchange over zeolite H-ZSM-5 at low temperature: a combined computational and experimental study.CATALYSIS SCIENCE & TECHNOLOGY,6(14),5350-5363. |
MLA | Chu, Yueying,et al."Mechanism of alkane H/D exchange over zeolite H-ZSM-5 at low temperature: a combined computational and experimental study".CATALYSIS SCIENCE & TECHNOLOGY 6.14(2016):5350-5363. |
个性服务 |
查看访问统计 |
相关权益政策 |
暂无数据 |
收藏/分享 |
除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。
修改评论