Activation of CO2 on the Surfaces of Bare, Ti-Adsorbed and Ti-Doped C60

Abstract

There is a growing interest in finding a suitable catalyst for the adsorption and activation of CO2 molecules to minimize the effect of global warming. In this study, density functional theory-based simulations are employed to examine the adsorption and activation of a CO2 molecule on the pure, Ti-supported and Ti-doped surfaces of C60. The adsorption on the pure surface is very week. Adsorption becomes significant on the Ti-supported C60 surface together with significant activation. Such strong adsorption is evidenced by the significant charge transfer between Ti and C60. The Ti-doped C60 surface adsorbs weakly, but the activation is not significant.