Adsorption properties of nCu2O-graphene (n=1, 2, 3) for SOF2 and SO2F2 gas molecules

This study analyzed the adsorption and gas-sensing properties of nCu2O-graphene (n = 1, 2, 3) to SF6 characteristic decomposition products (SOF2 and SO2F2) based on the first-principles calculations. The interaction between the modified graphene monolayer and SOF2 or SO2F2 gas molecules was explored by analyzing adsorption structure, energy, distance, charge transfer, DOS, PDOS, and band gap. The results showed that Cu2O modification improved the conductivity and surface activity of the graphene substrate, and the gas sensitivity of nCu2O-graphene to SOF2 and SO2F2 enhanced. Except for the 2SO2F2/3Cu2O-graphene system, the conductivity of the other system decreased to different degrees. In contrast, the adsorption performance to SOF2 improved more, and the conductivity after the adsorption of SOF2 changed more obviously. Moreover, calculations showed that the recovery time of the SO2F2/Cu2O-graphene system is too short to build stable adsorption. Thus, Cu2Ographene modified system was not suitable for SO2F2 gas detection. The other gas adoption systems can easily realize adsorption and desorption under suitable conditions. The study results provide a potential material for developing gas sensors using in Gas-insulated switchgear.