Optimization of selection of chain amine scrubbers for CO2 capture

In order to optimize the selection of a suitable amine molecule for CO2 scrubbers, a series of ab initio calculations were performed at the B3LYP/6-31+G(d,p) level of theory. Diethylenetriamine was used as a simple chain amine. Methyl and hydroxyl groups served as examples of electron donors, and electron withdrawing groups like trifluoromethyl and nitro substituents were also evaluated. Interaction distances and binding energies were employed as comparison operators. Moreover, natural bond orbital (NBO) analysis, namely the second order perturbation approach, was applied to determine whether the amine–CO2 interaction is chemical or physical. Different sizes of substituents affect the capture ability of diethylenetriamine. For instance, trifluoromethyl shields the nitrogen atom to which it attaches from the interaction with CO2. The results presented here provide a means of optimizing the choice of amine molecules for developing new amine scrubbers.