Density functional theory (DFT) and molecular dynamics (MD) simulations were employed to systematically investigate the absorption capacities of a glycerol-2-ethylhexylethylenediamine (GLY-ETH) deep eutectic solvent (DES) for five harmful gases: CO2, SO2, H2S, NO, and NO2. DFT calculations revealed that O–H···N type hydrogen bonds (strongest hydrogen bond energy EHB = 49 kJ·mol–1) primarily form between GLY and ETH, with GLY acting as the hydrogen bond donor and ETH as the hydrogen bond acceptor. MD simulation results demonstrated that the absorption capacities of the DES for the gases follow the order SO2 (97.5%) > NO2 (94.5%) > CO2 (62.0%) > NO (60.0%) > H2S (53.5%), consistent with the sequence of interaction energies (kJ·mol–1) between the DES and gases: SO2 (−37.66) > NO2 (−26.76) > CO2 (−17.26) > NO (−13.93) > H2S (−12.16). The absorbed SO2 was uniformly distributed within the liquid phase of the DES, whereas NO2, CO2, NO, and H2S were primarily located at the gas–liquid interface. Furthermore, increasing gas concentration significantly enhanced the absorption performance of the DES, while higher water content diminished its absorption capacity. This study provides a fundamental basis for the treatment of multicomponent waste gases using deep eutectic solvents.
Liu et al. (2026) studied this question.