COSMO-RS Exploration of Highly CO(2)-Selective Hydrogen-Bonded Binary Liquid Absorbents under Humid Conditions: Role of Trace Ionic Species

[Image: see text] It is critical to improve carbon capture efficiency while reducing costs to popularize carbon capture and storage. Considering the green chemistry and engineering objectives, this study theoretically explores the CO(2) absorption capacity of 1,533,528 hydrogen-bonded mixtures, i.e., deep eutectic solvents in a broad sense. Exhaustive statistical thermodynamic calculations well explain the experimental reports; it is confirmed that deep eutectic solvents containing ionic compounds have higher CO(2) selective absorption capacity than those composed of non-ionic species. Quantitative evaluation of hydrogen-bonding interaction also predicts that the capacity is higher when the ionic compounds work as hydrogen-bonding donors. This is because the trace ionic species weaken the hydrogen-bonding network in the mixtures to improve CO(2) physisorption.