DOI: 10.1016/j.jcou.2018.07.005
Scopus记录号: 2-s2.0-85050210897
论文题名: Solvent effects on the coupling reaction of CO2 with PO catalyzed by hydroxyl imidazolium ionic liquid: Comparison of different models
作者: Zheng D. ; Zhang J. ; Zhu X. ; Ren T. ; Wang L. ; Zhang J.
刊名: Journal of CO2 Utilization
ISSN: 22129820
出版年: 2018
卷: 27 起始页码: 99
结束页码: 106
语种: 英语
英文关键词: Cluster-IL model
; Double-IL model
; Hydrogen bond
; ONIOM
; Solvent effect
Scopus关键词: Carbon dioxide
; Catalysis
; Chlorine compounds
; Hydrogen bonds
; Solvents
; Catalytic process
; Computational costs
; Coupling reaction
; Imidazolium ionic liquids
; Methylimidazolium chloride
; ONIOM
; Propylene oxide
; Solvent effects
; Ionic liquids
英文摘要: Although the mechanism of coupling reaction of carbon dioxide with propylene oxide catalyzed by 1-(2-hydroxyl-ethyl)-3-methylimidazolium chloride (HEMIMC) ionic liquids has been elucidated previously, there are two major drawbacks. One is that the solvent effect is treated by the existed solvent model rather than the real HEMIMC ionic liquids. The other one is that the influence of interactions between ionic liquids on the catalysis is not considered, which has been testified to be important in the catalytic process. So the mechanism is explored by Double-IL model and Cluster-IL model again to fully consider the interactions among ionic liquids. The Cluster-IL model is firstly employed in this work. Then, the HEMIMC are incorporated in Double-IL model and Cluster-IL model as the solvent, respectively, although it is very expensive for the computational cost. Our central aim we aimed to compare the difference among different catalytic models, to consider the solvent effect aroused by ionic liquids, and to improve the reliability of theoretical prediction. © 2018 Published by Elsevier Ltd. Citation statistics:
资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/111802
Appears in Collections: 气候减缓与适应
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作者单位: College of Chemistry and Chemical Engineering, Henan University, Kaifeng, Henan, 475004, China
Recommended Citation:
Zheng D.,Zhang J.,Zhu X.,et al. Solvent effects on the coupling reaction of CO2 with PO catalyzed by hydroxyl imidazolium ionic liquid: Comparison of different models[J]. Journal of CO2 Utilization,2018-01-01,27