Ionic liquids as a class are a promising platform for the design of materials with properties tailored to CO2 capture. Azolides (aprotic, heterocyclic anions) in ionic liquids are believed to react reversibly and in one-to-one portion with CO2 when charge-compensated with tetraalkyl phosphonium cations. Here we describe computational models of CO2 chemisorption in azolide-based ionic liquids. The azolides are aprotic anions and contain one or more heteroatom sites able to chemically bind CO2 (Figure 1).
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