Protic Quaternary Ammonium Ionic Liquids for Catalytic Conversion of CO2 into Cyclic Carbonates: A Combined Ab Initio and MD Study
Protic Quaternary Ammonium Ionic Liquids for Catalytic Conversion of CO2 into Cyclic Carbonates: A Combined Ab Initio and MD Study
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DOI：
10.1021/acs.iecr.8b01148
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发表时间：
2018-04
影响因子：
4.2
通讯作者：
Huiqing Yang;Dan-Dan Zheng-Dan;Jing-Sheng Zhang;Ke Chen;Junfeng Li;Li Wang;Jinglai Zhang;Hongyan He-H
中科院分区：
文献类型：
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作者：
Huiqing Yang;Dan-Dan Zheng-Dan;Jing-Sheng Zhang;Ke Chen;Junfeng Li;Li Wang;Jinglai Zhang;Hongyan He-H
The mechanism of CO2 fixation catalyzed by protic hydroxyl-functionalized quaternary ammonium ionic liquids (ILs) is investigated by two different models, the Single-IL model and the Double-IL model. The relative sequence of catalytic activity calculated by the Single-IL model is contradictory with the experimental result. The situation is totally varied when the Double-IL model is utilized. In this system, ILs are not limited to the catalyst but solvent. The ILs are incorporated into the catalytic system to consider the solvent effect rather than by the existing solvent model. When the solvent effect is included, it is better to distinguish the catalytic activity of three ILs. According to the noncovalent interaction and the atoms in molecules analysis, the highest catalytic activity of tris(2-hydroxyethyl)ammonium bromide ([HTEA]Br) is attributed to its strongest nucleophilic attack and moderate hydrogen bond interaction between IL and reactant. It is necessary to consider the interaction between ILs to...
