Investigation of the absorption of CO2 in ionic liquid

Abstract

Due to environmental concerns, current interest is the development of technologies that may be able to remove CO2 efficiently from exhaust gases and thus avoid its dispersion in the atmosphere. The density functional theory (DFT) calculations with the modern continuum solvation model (IEFPCM-SMD) was used to study the mechanism of CO₂ absorption in room temperature ionic liquid such as, [EMIM][BF₄] (1-ethyl-3- methylimidazolium tetrafluoroborate). We determine the minimum energy structures and to determine the possible binding sites for CO₂ absorption process in [EMIM][BF₄]; by comparing the relative minimum energy of [EMIM][BF₄] in the presence and absence of CO₂.

Bangladesh J. Sci. Res. 29(1): 41-46, June-2016