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Computer‐Aided Design of Ionic Liquids as CO 2 Absorbents
Author(s) -
Firaha Dzmitry S.,
Hollóczki Oldamur,
Kirchner Barbara
Publication year - 2015
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201502296
Subject(s) - ionic liquid , solvation , gibbs free energy , absorption (acoustics) , ionic bonding , chemistry , absorption capacity , thermodynamics , chemical physics , ion , materials science , chemical engineering , organic chemistry , physics , engineering , composite material , catalysis
Abstract Ionic liquids (ILs), vary strongly in their interaction with CO 2 . We suggest simple theoretical approach to predict the CO 2 absorption behavior of ILs. Strong interaction of the CO 2 with the IL anions corresponds to chemical absorption whereas weak interaction indicates physical absorption. A predictive estimate with a clear distinction between physical and chemical absorption can be simply obtained according to geometries optimized in the presence of a solvation model instead of optimizing it only in gas phase as has been done to date. The resulting Gibbs free energies compare very well with experimental values and the energies were correlated with experimental capacities. Promising anions, for ionic liquids with reversible CO 2 absorption properties can be defined by a reaction Gibbs free energy of absorption in the range of −30 to 16 kJ mol −1 .