Computational Study of Equilibrium Constants for Amines and Amino Acids for CO2 Capture Solvents

Mayuri Gupta, Eirik F. da Silva, Hallvard F. Svendsen
2013 Energy Procedia  
A theoretical study of equilibrium constants of a series of amines and amino acids having a potential for being solvents in post combustion CO 2 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
more » ... ons are suggested for CO 2 absorption in post combustion capture plants.
doi:10.1016/j.egypro.2013.06.047 fatcat:mwbdudtf5ng2xcbho4q3wovi74