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Solvent effects on the coupling reaction of CO2 with PO catalyzed by hydroxyl imidazolium ionic liquid: Comparison of different models
Journal of CO2 Utilization ( IF 7.7 ) Pub Date : 2018-07-17 , DOI: 10.1016/j.jcou.2018.07.005
Danning Zheng , Jingshun Zhang , Xinrui Zhu , Tiegang Ren , Li Wang , Jinglai Zhang

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.



中文翻译:

羟基咪唑鎓离子液体催化CO 2与PO偶联反应的溶剂效应:不同模型的比较

尽管先前已经阐明了通过1-(2-羟基-乙基)-3-甲基咪唑鎓(HEMIMC)离子液体催化的二氧化碳与环氧丙烷的偶联反应机理,但存在两个主要缺点。一种是通过现有的溶剂模型而不是实际的HEMIMC离子液体来处理溶剂效应。另一个是没有考虑离子液体之间的相互作用对催化的影响,这已被证明在催化过程中很重要。因此,再次通过Double-IL模型和Cluster-IL模型探索该机理,以充分考虑离子液体之间的相互作用。这项工作首先采用了Cluster-IL模型。然后,将HEMIMC分别以Double-IL模型和Cluster-IL模型作为溶剂,尽管这对于计算成本而言非常昂贵。我们的主要目标是比较不同催化模型之间的差异,考虑离子液体引起的溶剂效应,并提高理论预测的可靠性。

更新日期:2018-07-17
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