文献类型：期刊文献

英文题名：On the product and transition-state shape selectivities in 2-heptene isomerization

作者：Cheng, Gong[1];Wang, Xin-Xin[1];Zhang, Shuai-Hui[1];Zhu, Ka-Ke[1];Sui, Zhi-Jun[1];Zhou, Xing-Gui[1];Chen, De[2];Zhu, Yi-An[1]

机构：[1]East China Univ Sci & Technol, UNILAB, Sch Chem Engn, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]Norwegian Univ Sci & Technol, Dept Chem Engn, N-7491 Trondheim, Norway

年份：2023

卷号：812

外文期刊名：CHEMICAL PHYSICS LETTERS

收录：;EI(收录号：20230213361648);WOS:【SCI-EXPANDED(收录号:WOS:000908856300001)】；

基金：Acknowledgements This work was supported by the National Natural Science Foundation of China (22073027, 22178111, and 22278130) and the Natural Science Foundation of Shanghai (20ZR1415800) . The computational time pro-vided by the Notur project is highly acknowledged.

语种：英文

外文关键词：n -Heptene isomerization; Zeolite catalysis; Density functional theory; Reaction mechanism

摘要：Isomerization of n-alkanes is industrially applied to improve the octane number of gasoline. The origin of shape selectivity and influence of micropore confinement in this reaction have not been fully understood. In this work, periodic DFT calculations have been performed to examine the mechanism for n-heptene isomerization in H-BEA and H-MFI. Three reaction pathways, including the protonated cyclopropane, edged-protonated cyclopropane, and alkyl shift mechanisms, have been examined. It is found the formation of smaller di-branched isomers is determined by product shape selectivity, but that of relatively bulky isomers is kinetically relevant and can be accounted for by transition-state shape selectivity.