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.

Performance of density functionals for modeling vapor liquid equilibria of CO2 and SO2

“…In recent efforts, Carbral et al have presented electronic and structural properties for liquid and supercritical CO 2 via Born–Oppenheimer MD simulations. In addition, the Kirchner and Yamada groups have carried out AIMD and quantum calculations to understand the binding and solvation of these molecules with different sorbents . These simulations provide useful information regarding the absorption mechanism of acidic gases in ionic liquids, but the ability to model complete sorption processes using first principles MC simulations would be a significant advance in the field.…”

Designing amino‐based ionic liquids for improved carbon capture: One amine binds two CO2

“…In particularly, the theoretical results showed ILs with amino acid anion would like cis form through the formation of intramolecular hydrogen bond . Recently, Kirchner proposed a different perspective through theoretical methods, which showed cis‐ and trans‐form of carbamic acid depended on anion. Brennecke and co‐workers ever reported [P 66614 ][Gly] with high capacity as 1.26 mol/mol IL, where they thought it was not because of physical dissolution, but the reason more than equimolar absorption is not clear.…”

Encapsulated Amino‐Acid‐Based Ionic Liquids for CO2 Capture

“…Over the last decade, the research community has been proposing several approaches for the improvement of CO 2 absorption, aiming at developing novel separation technologies suitable for industrial implementation . Among these, chemical absorption has attracted special interest due to the solvents' high capacity, even at post‐combustion low CO 2 partial pressures . Task‐specific ionic liquids (TILs), amino acid‐functionalized ILs, IL‐mixed solvents and eutectic solvents, are promising materials for this purpose.…”

“…Task‐specific ionic liquids (TILs), amino acid‐functionalized ILs, IL‐mixed solvents and eutectic solvents, are promising materials for this purpose. Within chemisorption driven solvents, those based on amino acids stand out due to their low cost, abundant availability, easy synthesis and low toxicity and biodegradability , , . However, the use of chemisorption driven solvents present several drawbacks, such as corrosivity, high viscosity of the products resultant from the chemical reaction(s), solvent loss and the high energy requirement for the regeneration processes, leading to high operational costs and ultimately leading to uneconomical, and sometimes technical unfeasible, processes.…”