Amine-functionalized ionic liquids for CO2 capture

In petroleum industry, the release of more and more carbon dioxide (CO2) brings greenhouse effect and even results in climate change, leading CO2 capture to become an urgent issue. To design ideal and effective absorbent, interaction mechanism for CO2 capture was systematically investigated in a series of imidazolium-based ionic liquids (ILs). The potential effects of alkyl side chain, electron-philic halogen (F, Cl, Br) atom(s), electron-denoting groups OH and NH2 (bound on cation or/and anion), and water solvent were disclosed on CO2 capture using CAM-B3LYP functional with SMD-GIL solvation model, and the most potential green effective absorbent was predicted. This work provides an explicit idea and theoretical basis about the design of desired IL for CO2 capture.