A series of functionalized N-alkylimidazolium based ionic liquids (ImILs) were designed, through anion (carboxylates and halogenated) and cation (N-alkyl side chains) structural modifications, and studied as potential sorbents for CO2 . The sorption capacities of as prepared bare ImILs could be enhanced from 0.20 to 0.60 molar fraction by variation of cation-anion-CO2 and IL-CO2 -water interaction. By combining NMR spectroscopy with molecular dynamics simulations, a good description of interactions between ImIL and CO2 can be obtained. Three types of CO2 sorption modes have been evidenced depending on the structure of the ImIL ion pair: Physisorption, formation of bicarbonate, and covalent interaction through the nucleophilic addition of CO2 to the cation or anion. The highest CO2 sorption capacity was observed with the ImIL containing the 1-n-butyl-3-methylimidazolium cation associated with the carboxylate anions (succinate and malonate). This study provides helpful clues for better understanding the structure-activity relationship of this class of materials and the ion pair influence on CO2 capture.
Keywords: anionic influencer; carbon dioxide capture; carbon dioxide sorption; cationic influencer; ionic liquids; molecular dynamics simulations.
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