Choline chloride + levulinic acid deep eutectic solvent is studied as a suitable material for CO2 capturing
purposes. The most relevant physicochemical properties of this solvent are reported together with the
CO2 solubility as a function of temperature. The corrosivity of this solvent is studied showing better
performance than amine-based solvents. A theoretical study using both density functional theory and
molecular dynamics approaches is carried out to analyze the properties of this fluid from the
nanoscopic viewpoint, and their relationship with the macroscopic behavior of the system and its ability
for CO2 capturing. The behavior of the liquid–gas interface is also studied and its role on the CO2
absorption mechanism is analyzed. The reported combined experimental and theoretical approach leads
to a complete picture of the behavior of this new sorbent with regard to CO2, which together with its
low cost, and the suitable environmental and toxicological properties of this solvent, lead to a promising
candidate for CO2 capturing technological applications
