Micro-analysis on amine absorption of CO₂ in non-aqueous solution

Large amount of CO₂ emission from industrial activities arouse environmental problem which highlights the CO₂ capture from the flue gas. Traditional aqueous amine solutions have high absorption efficiency but with high regeneration energy cost. However, the non-aqueous amine solutions have the potential both in great absorption capacity and low energy cost in regeneration process. In this paper, the reaction process between one monoethanolamine (MEA) and CO₂ molecule using ab initio was discussed in solvation effect of water and methanol separately. The results show that different solvation effects have little difference in the reaction path, but have influence on the energy change of the elementary reaction. Compared with that in water, CO₂ is more easily to be absorbed and desorbed chemically by MEA in methanol solvation effect for the energy barriers of the intrinsic reaction coordinate is lower.