Theoretical prediction of the SO 2 absorption by hollow silica based porous ionic liquids.

As an acid gas, sulfur dioxide (SO ₂ ) has caused serious pollution to the environment. Therefore, SO ₂ 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 ₂ 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 ₂ has the strongest adsorptive interaction between the canopy and the silica sphere. In addition, the main force between the porous ionic liquid and SO ₂ 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 ₂ .
Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
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