摘要: Sulfur hexafluoride decompositions have been studied to analyze their adsorption properties on pristine graphene and Mg doped graphene. First of all, after calculating the formation energy of three Mg doping sites, the T doping site of Mg-graphene is the steadiest one. Then, several characteristic structures with different orientations and positions of the gas molecules have been used to adsorb on pristine graphene and Mg-graphene, respectively. By calculating the adsorption energies and distance, the most stable adsorption structure of each is obtained. In addition, the density of states (DOS) distribution and molecular orbital theory were used to further analyze the conductivity and chemical stability of each adsorption system, and proved that the conductivity and chemical stability have both been enhanced after adsorption. The adsorption energies indicate that the adsorption interaction of H2S and SO2 on pristine graphene is weak. H2S and SO2 gas molecules adsorbed on Mg-geaphene presented chemisorption, and the adsorption strength was SO2＞H2S. In short, the Mg-graphene shows better selectivity and higher sensitivity to H2S and SO2 than pristine graphene, demonstrating that the Mg-graphne material can be used as a suitable gas sensing equipment based on SF6 decomposition products detection, which provides a meaningful guide in the detection of partial discharge and partial overheat in gas-insulated switchgears (GIS)