Carbon dioxide (CO2) has become one of the most threatening greenhouse gases (GHGs) due to the rapid increase in CO2 emission, which has a detrimental impact on the environment. A proposed option can be the development of CO2 capture materials which have high CO2 capacities and be highly stable under diverse conditions. In this regard, Deep Eutectic Solvents (DESs) are attractive materials for direct air capture (DAC) of CO2. These materials provide an attractive platform to use unconventional mechanisms for the release of CO2 and regeneration of the solvent. DESs are a liquid typically composed of at least one salt and a neutral species that form a eutectic mixture, often through hydrogen bonding interactions. The microscopic insight into the intermolecular interaction and the diffusion dynamics at a molecular level is crucial for designing more efficient DESs. In this work, we elucidate the mechanism of CO2 sorption on a DES consisting of choline, proline, and ethylene glycol using Molecular Dynamic (MD) simulations. The structure of the DES was characterized via radial distribution functions, spatial distribution functions, and hydrogen bond analysis that provides a complete picture of the CO2 solvation structures formed by DES species. Based on the structural analysis, there is a strong anion and hydrogen bond donor effect, and CO2 solvation is observed. Our study provides considerable molecular insight into the structural features and dynamics of these DES, which can be used to direct and improve CO2 absorption.

Molecular level structure-property understanding of carbon dioxide absorption into a deep eutectic solvent

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