Multi-molar CO₂ capture beyond the direct Lewis acid–base interaction mechanism

Abstract

Competing with the Lewis acid-base reactions, proton transfer related interactions dominate the multi-molar CO2 capture in three typical multiple-site ILs. For ammonium-based ILs, the proton transfer process is feasible only with the help of CO2 molecule.

CO2 Capture in Biocompatible Amino Acid Ionic Liquids: Exploring the Reaction Mechanisms for Bimolecular Absorption Processes

“…To make our calculations independent of the peculiarities of the actual liquid and to provide a general mechanism, we will not include a cationic partner. While the nature of the cation in the reaction has been proven, under certain conditions, to be relevant, 30,47 to correctly address its role within the present context and within our computational approach is not easy. In an approach like ours where the system is isolated, the binding motif and energy of the cation can be arguably very different from those in the actual bulk phase of ILs.…”

Hydrogen bonding in biocompatible ionic liquids: an ab-initio characterization of dimeric interactions

“…In order to make our calculations independent of the peculiarities of the actual liquid and to provide a general mechanism, we will not include a cationic partner. While the nature of the cation in the reaction has been proven, in certain conditions, to be relevant, 30,47 to correctly address its role within the present context and within our computational approach is not easy since, in an isolated system, is arguably very different from the one it can play in the actual bulk phase of ILs.…”

Ammonium-, phosphonium- and sulfonium-based 2-cyanopyrrolidine ionic liquids for carbon dioxide fixation

“…The capture of CO 2 using roomtemperature ionic liquids (RTILs) and their task-specific derivatives is an interesting and potentially viable option. 7,10,12,[24][25][26][27] The most promising RTILs in the context of CO 2 sorption are normally composed of bulky organic cations and chemically active anions, such as aprotic heterocyclic anions (AHAs). [28][29][30] Their bulkiness and asymmetry sterically prevent RTILs from crystallizing at the ambient temperature.…”