DFT modeling of CO2 interaction with various aqueous amine structures.

In this study, the interaction of CO2 with aqueous monoethanolamine (MEA), 2-amino-2-methyl-1-propanol (AMP), ethylenediamine (EDA), guanidine, and tetramethylguanidine (TMG) was studied by using density functional theory (DFT) modeling. MEA was chosen as the benchmark system, and the reaction pathways of carbamate as well as bicarbonate formations were analyzed thoroughly in order to evaluate the performances of the amines involved in this study in terms of thermodynamics and reaction kinetics. Among the materials considered, AMP was shown to be the most promising one due to its decreased product stability.