Computational Study of Carbon Dioxide Capture by Tertiary Amines.

The reaction mechanisms and corresponding structure-activity relationships of tertiary amines with respect to CO capture have been investigated using density functional theory (DFT) calculations. The reaction mechanism for CO capture via base-catalyzed hydration to form bicarbonate is proposed to proceed in a single step involving proton transfer and the formation of a carbon-oxygen bond. Based on the height of the reaction barriers, we suggest that amines containing side chains with the ethyl group, along with a single hydroxyl group, and cyclic structures, are especially active for CO capture.