Open AccessInvestigation of the absorption of CO2 in ionic liquid
Author(s) -
Kalyan Dhar,
Syed Fahim
Publication year - 2016
Publication title -
the bangladesh journal of scientific research
Language(s) - English
Resource type - Journals
eISSN - 2408-8447
pISSN - 0253-5432
DOI - 10.3329/bjsr.v29i1.29756
Subject(s) - ionic liquid , solvation , absorption (acoustics) , density functional theory , tetrafluoroborate , dispersion (optics) , ionic bonding , chemistry , computational chemistry , materials science , chemical physics , ion , physics , organic chemistry , optics , composite material , catalysis
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