Palladium modified MoS2 monolayer for adsorption and scavenging of SF6 decomposition products: A DFT study

Based on the first principle calculation, Pd-doped MoS2 (Pd-MoS2) monolayer has been proposed to adsorb the main decomposition products of SF6: SOF2 and SO2F2. Pd-MoS2 monolayer, SF6 adsorbed Pd-MoS2 monolayer, SOF 2 and SO2F2 adsorbed Pd-MoS2 monolayer are built and optimized to obtain the most stable structures. In order to meet to the actual situation, both of single and double gas molecules adsorption were considered in this study. The adsorption energy, charge transfer amount, total density of states (TDOS), projected density of states (PDOS), and the molecular orbits were calculated to analyze the adsorption mechanism of Pd-MoS2 monolayer to SOF2 and SO2F2. The results show that Pd-MoS2 monolayer can only adsorb a single molecule at one Pd doping site. Both of SOF2 and SOF2 adsorptions belong to chemisorption due to the strong chemical activity of the doped Pd atom. The simulation results show that Pd-MoS2 adsorbent could be a potential material for SOF2 and SO2F2 removing. This study lays a key foundation to design Pd-MoS2 monolayer adsorbent using in SF6-insulated equipment.