Mechanism of carbon dioxide chemisorption by substituted anilines

초록

The mechanism of the reaction of carbon dioxide with substituted aniline was studied using the density functional theory (DFT) method. Six substituents, OH, CH3, F, Cl, CH=CH2, were considered in the mechanism and some good correlations between the properties of substituted anilines and energy barriers were obtained. In addition, the results showed that water molecule is beneficial and important to the chemisorption. This work can give insight to the design of new polymer materials for carbon dioxide capture.