Yin Jie, Zhang Jinrui, Fu Wendi, Jiang Ding, Lv Naixia, Liu Hui, Li Hongping, Zhu Wenshuai
Institute for Energy Research, School of Chemistry and Chemical Engineering, Jiangsu University, Zhenjiang, 212013, PR China.
School of Energy and Power Engineering, Jiangsu University, Zhenjiang, 212013, PR China.
J Mol Graph Model. 2021 Mar;103:107788. doi: 10.1016/j.jmgm.2020.107788. Epub 2020 Oct 23.
As an acid gas, sulfur dioxide (SO) has caused serious pollution to the environment. Therefore, SO 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 SO 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 SO has the strongest adsorptive interaction between the canopy and the silica sphere. In addition, the main force between the porous ionic liquid and SO 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 SO.
作为一种酸性气体，二氧化硫（SO₂）已对环境造成严重污染。因此，捕获SO₂至关重要。基于二氧化硅的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，还具有液体的流动性。本文通过密度泛函理论（DFT）系统研究了多孔离子液体吸收SO₂的机理。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，SO₂在冠层与二氧化硅球之间具有最强的吸附相互作用。此外，多孔离子液体与SO₂之间的主要作用力是氢键和π-空穴键。最后，通过增加冠层的聚合度，即增加醚基的数量，将有利于SO₂的吸收。
