Capturing CO2 by ionic liquids and deep eutectic solvents: A comparative study based on multi-level absorbent screening

Because of the high energy consumption and volatility of organic amine solvents in conventional CO2 capture processes, ionic liquids (ILs) and deep eutectic solvents (DESs) have been widely expected as alternative CO2 absorbents. In this work, promising ILs and DESs are identified through a comparative, multi-level absorbent screening method proposed for the first time from a large space of cation–anion combinations and potential DES components, respectively. Important physical properties (namely melting point, viscosity, and toxicity) of potential ILs and salt components of DESs are estimated by a recently-reported deep learning model. Key thermodynamic properties including physically-based absorption and desorption potentials as well as eutectic behaviors between DES component combinations are predicted by the COSMO-RS model. Five EHS (environment, health, and safety) related properties of non-salt components of DESs are assessed by the VEGA platform. From above, the top three ILs and DESs are identified from 5,440 and 38,389 candidates, respectively. The CO2 capture processes based on the retained ILs and DESs are simulated in Aspen Plus in rate-based mode, identifying 1-methyl-1-propylpyrrolidinium bromide: methylimidazole (1:2) as the absorbent with the highest process performance. The experiments shows that the molality-based Henry constant of CO2 in DES is as low as 1.32, validating the competitive absorption performance of this potential DES. Finally, quantum chemistry calculations are conducted to unveil the microscopic absorption mechanism of this DES.