title: Tuning the Carbon Dioxide Absorption in Amino Acid Ionic Liquids.
abstract: One of the possible solutions to prevent global climate change is the reduction of CO2 emissions, which is highly desired for the sustainable development of our society. In this work, the chemical absorption of carbon dioxide in amino acid ionic liquids was studied through first-principles methods. The use of readily accessible and biodegradable amino acids as building blocks for ionic liquids makes them highly promising replacements for the widely applied hazardous aqueous solutions of amines. A detailed insight into the reaction mechanism of the CO2 absorption was obtained through state-of-the-art theoretical methods. This allowed us to determine the reason for the specific CO2 capacities found experimentally. Moreover, we have also conducted a theoretical design of ionic liquids to provide valuable insights into the precise tuning of the energetic and kinetic parameters of the CO2 absorption.
authors.affiliation: Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, University of Bonn, Beringstrasse 4+6, Bonn, 53115, Germany), Fax: (+49) 0228/73-60442, Tel: (+49) 0228/73-9064.
authors.forename: Dzmitry S
authors.initials: DS
authors.lastname: Firaha
authors.affiliation: Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, University of Bonn, Beringstrasse 4+6, Bonn, 53115, Germany), Fax: (+49) 0228/73-60442, Tel: (+49) 0228/73-9064. kirchner@thch.uni-bonn.de.
authors.forename: Barbara
authors.identifier: 0000-0001-8843-7132
authors.initials: B
authors.lastname: Kirchner
mesh_terms: D065966:Absorption, Physicochemical; D000596:Amino Acids / Q000737:chemistry*; D002219:Carbamates / Q000737:chemistry; D002245:Carbon Dioxide / Q000737:chemistry*; D005998:Glycine / Q000737:chemistry; D052578:Ionic Liquids / Q000737:chemistry*; D007700:Kinetics; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D011522:Protons; D013816:Thermodynamics
chemical_list: D000596:Amino Acids; D002219:Carbamates; D052578:Ionic Liquids; D011522:Protons; D002245:Carbon Dioxide; D005998:Glycine
keywords: CO2 absorption; ab initio calculations; amino acids; ionic liquids; reaction mechanisms