A theoretical study of the interactions between carbon dioxide and some Group(III) trihalides: Implications in carbon dioxide sequestration

Abstract

A density functional theoretical study of the interactions between some group three trihalides (MX3: M = B, Al, Ga and X = F, Cl, Br) and carbon dioxide, indicates spontaneous formation of both 1:1 and 2:1 complexes of reasonable stability, where complexation is primarily driven by central atom electrostatic potential. Complexation of gasious carbon dioxide is most spontaneous with AlF3, GaF3 and AlCl3, respectively, for both 2:1 and 1:1 interactions. The electron density distribution of 2:1 systems suggest the possibility of aggregation between them and hence, absoption of higher mole ratios of CO2 than predicted.