Comprehensive COSMO-RS Exploration of Highly CO2 Selective Hydrogen-bonding Binary Absorbents even under Humid Conditions

Improving the carbon capture efficiency with reducing the cost is mandatory for popularizing carbon capture, utilization, and storage (CCUS). Considering the objectives of green chemistry and engineering, here we show a theoretical exploration of the CO2-absorbing capacity of a set of 1,527,030 deep eutectic solvents (DESs). Comprehensive statistical thermodynamic calculations followed the previous experiments that DESs, including choline chloride, would have better CO2-absorbing capacity than those composed of non-ionic hydrogen bonding species in the case that choline chloride is used as a hydrogen-bonding acceptor. Quantitative evaluation of hydrogen-bonding interaction also indicated that the CO2-absorbing capacity would increase further when choline chloride is used as a hydrogen- bonding donor.