Theoretical studies on hydrogen overfall mechanism for catalyzed hydroisomerization of n-hexane
文献类型：期刊论文
| 作者 | Ai Chun-Zhi1,2; Sun Ren-An1; Wang Chang-Sheng1; Ma Lin1; Yang Ling2 |
| 刊名 | chemical journal of chinese universities-chinese
 |
| 出版日期 | 2008-01-10 |
| 卷号 | 29期号:1页码:182-186 |
| 关键词 | n-hexane Density Functional Theory reaction mechanism hydrogen overfall catalyzed hydroisomerization |
| 英文摘要 | the mechanism and the related reaction paths in the hydroisomerization of n-hexane were studied with dft calculations at the b3lyp/6-311 + + g** level. five possible transition states were theoretically predicted and verified by the vibration frequency analysis as well as the calculations of intrinsic reaction coordinates (irc). further more, the related reaction barriers were evaluated on the basis of single point energy with zero point vibration correction, and the distribution of natural charge was analyzed at mp2/6-311 + + g ** level. consequently, six pathways were found and the barrier energy of the main isomenization pathway is 42.52 kj/mol. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | isomerization ; spillover ; acidity ; pentane |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000252618000038 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/141238]  |
| 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, Dalian 116029, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116021, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ai Chun-Zhi,Sun Ren-An,Wang Chang-Sheng,et al. Theoretical studies on hydrogen overfall mechanism for catalyzed hydroisomerization of n-hexane[J]. chemical journal of chinese universities-chinese,2008,29(1):182-186. |
| APA | Ai Chun-Zhi,Sun Ren-An,Wang Chang-Sheng,Ma Lin,&Yang Ling.(2008).Theoretical studies on hydrogen overfall mechanism for catalyzed hydroisomerization of n-hexane.chemical journal of chinese universities-chinese,29(1),182-186. |
| MLA | Ai Chun-Zhi,et al."Theoretical studies on hydrogen overfall mechanism for catalyzed hydroisomerization of n-hexane".chemical journal of chinese universities-chinese 29.1(2008):182-186. |
入库方式： OAI收割
来源：大连化学物理研究所
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