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Theoretical prediction of the SO2 absorption by hollow silica based porous ionic liquids
Journal of Molecular Graphics and Modelling ( IF 2.9 ) Pub Date : 2020-10-23 , DOI: 10.1016/j.jmgm.2020.107788
Jie Yin 1 , Jinrui Zhang 1 , Wendi Fu 1 , Ding Jiang 2 , Naixia Lv 3 , Hui Liu 1 , Hongping Li 1 , Wenshuai Zhu 1
Affiliation  

As an acid gas, sulfur dioxide (SO2) has caused serious pollution to the environment. Therefore, SO2 capture is crucial. The silica-based porous ionic liquid possesses not only the porosity and high specific surface area of hollow silica, but also the fluidity of the liquid. The absorption mechanism of SO2 absorption by porous ionic liquids through density functional theory (DFT) was systematically studied in this paper. First six kinds of absorption sites were predicted, and then various analyses such as structure, energy, and electrostatic potential analysis (ESP) were employed after optimization. The results show that SO2 has the strongest adsorptive interaction between the canopy and the silica sphere. In addition, the main force between the porous ionic liquid and SO2 is hydrogen bonding and π-hole bonding. Finally, by increasing the degree of polymerization of the canopy, that is, increasing the number of ether groups, will be beneficial to the absorption of SO2.



中文翻译:

中空二氧化硅基多孔离子液体对SO 2吸收的理论预测

二氧化硫(SO 2)作为酸性气体已对环境造成严重污染。因此,SO 2捕获至关重要。二氧化硅基多孔离子液体不仅具有中空二氧化硅的孔隙率和高比表面积,而且具有液体的流动性。本文通过密度泛函理论(DFT)系统研究了多孔离子液体对SO 2的吸收机理。首先预测了六种吸收位点,然后在优化后进行了结构,能量和静电势分析(ESP)等各种分析。结果表明SO 2在冠层和二氧化硅球之间具有最强的吸附相互作用。另外,多孔离子液体与SO 2之间的主力是氢键和π孔键。最后,通过增加冠层的聚合度,即增加醚基的数目,将有利于SO 2的吸收。

更新日期:2020-12-22
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