Adsorption Properties of Pd3-Modified Double-Vacancy Defect Graphene toward SF6 Decomposition Products

摘要

In this study, we investigate Pd -cluster-modified 555–777 graphene (Pd -graphene) as a novel resistor-type gas sensor to detect SF decomposition products based on density functional theory calculations. We obtained and minutely analyzed the relevant parameters of each most stable adsorption configuration to explore the microscopic mechanism during gas adsorption. Theoretical results reveal that Pd -graphene shows great adsorption capacity and sensitivity toward those decompositions. High adsorption energies and abundant charge transfer amounts could guarantee a stable adsorption structure of decomposition gases on Pd -graphene surface. The complex change of density of states verifies a strong chemical reaction between the gases and the surface. Moreover, the conductivity of Pd -graphene would improve due to the decrease of energy gap, and the sensitivity was calculated as SOF > H S > SO > SO F . This work provides an effective method to evaluate the operation status of SF gas-insulated equipment.