First-principles study of SF6 decomposed gas adsorbed on Au-decorated graphene

Abstract

We theoretically investigated the decomposed gaseous components of sulfur hexafluoride (SF6), namely, H2S, SO2, SOF2, and SO2F2, adsorbed on pristine and Au-embedded graphene based on the revised Perdew–Burke–Ernzerhof calculation, which empirically includes a dispersion correction (DFT-D) for van der Waals interaction with standard generalized gradient approximation. Pristine graphene exhibits weak adsorption and absence of charge transfer, which indicates barely satisfactory sensing for decomposed components. The Au atom introduces magnetism to the pristine graphene after metal-embedded decoration as well as enhances conductivity. All four molecules induce certain hybridization between the molecules and Au-graphene, which results in chemical interactions. SOF2 and SO2F2 exhibit a strong chemisorption interaction with Au-graphene, while H2S and SO2 exhibit quasi-molecular binding effects. Only H2S exhibits n-type doping to Au-graphene, whereas the rest gases exhibit p-type doping. Magnetic moments fluctuate substantially in the original Au-graphene when H2S and SO2 are adsorbed. While the adsorption effects of SOF2 and SO2F2 generate magnetism quenching. The charge transfer mechanism is also discussed in this paper. These results will shed light on the valuable application of Au-embedded graphene for selective gas sensing and spintronics.