Influence of ionic liquids microenvironment on the coupling reaction of epoxide and carbon dioxide: DFT and MD

被引：6

作者：

Zhu, Xinrui ^{[1
,2
,3
,4
]}

Hu, Yuhang ^{[1
,2
,3
,4
]}

Zhou, Jingsheng ^{[1
,2
,3
,4
]}

Ren, Hehe ^{[1
,2
,3
,4
]}

Guo, Xugeng ^{[1
,2
,3
,4
]}

Wang, Li ^{[1
,2
,3
,4
]}

Zhang, Jinglai ^{[1
,2
,3
,4
]}

机构：

[1] Henan Univ, Inst Upconvers Nanoscale Mat, Kaifeng 475004, Henan, Peoples R China

[2] Henan Univ, Henan Prov Engn Res Ctr Green Anticorros Technol, Kaifeng 475004, Henan, Peoples R China

[3] Henan Univ, Henan Prov Engn Res Ctr Corros & Protect Magnesiu, Kaifeng 475004, Henan, Peoples R China

[4] Henan Univ, Coll Chem & Chem Engn, Kaifeng 475004, Henan, Peoples R China

来源：

JOURNAL OF MOLECULAR LIQUIDS | 2020年 / 308卷

基金：

中国国家自然科学基金;

关键词：

Ionic liquids; Density functional theory; Molecular dynamics; ONIOM; CYCLIC CARBONATES; CHEMICAL FIXATION; EFFICIENT CATALYST; CO2; CONVERSION; THERMOCHEMISTRY; SYSTEM; METAL;

D O I：

10.1016/j.molliq.2020.113069

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Theoretical calculation is a powerful tool to uncover the reaction mechanism. Besides it, the theoretical calculation is expected to provide more helpful clues and play more important role for catalysis. Although the calculated barrier height could not be directly compared with the experimental measured activation energy, the range of barrier heights would be the same with that of experimental yields. It would be beneficial to estimating the experimental result and designing the efficient catalysts. For the coupling reaction of carbon dioxide with epoxides catalyzed by ionic liquids, both the interactions among ionic liquids and microenvironment of ionic liquids would affect the calculated barrier heights. They are considered by combination of density functional theory and molecular dynamics in this work. The reliability of calculated barrier heights is improved. More important, this method not only is suitable for the ionic liquids with the similar structures but also be applied to ionic liquids with different structures. (C) 2020 Elsevier B.V. All rights reserved.

引用

页数：5