Simulation of CO2 Capture by amine solutions

What is it about?

Our work discuss the ability of several DFT methodologies to calculate the relative stability of the zwitterion obtained by the interaction between CO2 and 1,2-ethanediamine. Additionally we discuss the nature of the interaction between CO2 and the amine by decomposing the interaction energy into reorganization and binding energy. Finally, we compute the interaction energy between CO2 and a set of amines and correlate the interaction energies with the amine basicities.

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Why is it important?

Our results indicate that the wB97X-D and CAM-B3LYP are the best DFT methods to compute the weak interaction between the CO2 and the amines. The main attraction is due the acid-base interaction between the HOMO of the amine and the LUMO of the CO2, which is, however, overcompensated by the reorganization of the CO2 molecule, causing the small increase computed for the activation energy. For a variety of amines studied the interaction energy correlates with the basicity of the amines.