Computational Study of Equilibrium Constants for amines and amino acid for CO₂ Capture Solvents

A theoretical study of equilibrium constants of a series of amines and amino acids having a potential for being solvents in post combustion CO₂ capture processes has been performed. Density Functional theoretical calculations at B3LYP/6-311++G (d, p) level of theory are used for studying solvation energies and gaseous phase energies. The PCM and SM8T continuum solvation models are used for studying reaction energies in solution. Potential amines and amino acids based on the qualitative comparisons are suggested for CO₂ absorption in post combustion capture plants.