A DFT study of adsorption properties of SO2, SOF2, and SO2F2 on ZnO/CuO doped graphene

Abstract

The SF6 decomposition products bring serious threats to the stable operation of the power systems. In this study, the adsorption properties of SO2, SOF2, and SO2F2 gases on single-molecular metal oxide (ZnO/CuO) doped graphene were investigated by density functional theory (DFT). The optimal sites of two metal oxides individually doping on graphene have been calculated, and their electrical conductivity has achieved considerable improvement compared to pristine graphene. Both ZnO-graphene and CuO-graphene have great adsorption energies for the three gases. In addition, the adsorption structures, charge transfer, band structure, density of states, and charge deformation density are analyzed to explore the feasibility of metal oxide doped graphene. For gases adsorption on ZnO-graphene the adsorption capacity is: SOF2 > SO2 > SO2F2, and for CuO-graphene the adsorption capacity is: SO2F2 > SOF2 > SO2.