Understanding the mechanism of CO2 capture by 1,3 di-substituted imidazolium acetate based ionic liquids

Efficient CO2 capture by ionic liquids needs a thorough understanding of underlying mechanisms of the CO2 interaction with ionic liquids, especially when it involves chemisorption. In this work we have systematically investigated the mechanism of CO2 capture by 1,3 di-substituted imidazolium acetate ionic liquids using density functional theory. Solvent effects are analyzed using QM/MM and QM/QM approaches with the help of molecular dynamics simulations and ONIOM methods. The investigation of different stepwise mechanisms shows that CO2 could be involved in the first step of the reaction mechanism, also a new two-step mechanism is proposed. The final stabilization step is analyzed and pointed out to be responsible for important experimentally-observed features of the reaction.