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