Abstract
Capture of CO2 with high efficiency is essential to tackle the global warming issue that has aroused widespread attention. Herein we employed the halogen-free deep eutectic solvents (DESs) consisting of imidazole (Im) and p-toluenesulfonic acid (PTSA) to absorb CO2. The CO2 solubility in [3Im:PTSA], [3.5Im:PTSA], and [4Im:PTSA] is measured in the range of temperature from 303.15 to 333.15 K and pressure from 110 to 1500 kPa. Henry's constants of Hx and Hm and thermodynamic properties of∆solG, ∆solH, and ∆solS are correlated from the experimental data. The comparison between the studied DESs and the reported solvents is performed based on Hm. Afterwards, the experiment-dependent Jou and Mather empirical model and fully predictive COSMO-RS model are used to calculate the CO2 solubility, which are compared with the experimental results. Finally, the interaction energies between CO2 and DESs, as indicated by misfit, hydrogen bond, and van der Waals energies, are calculated by COSMO-RS to illustrate the absorption mechanism.
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