DFT-based study on H2S and SOF2 adsorption on Si-MoS2 monolayer

H2S and SOF2 gas are two typical decomposition products of SF6 gas under partial discharge condition. Based on the density functional theory (DFT), several doping structures of Si-MoS2 and adsorption structures of gas adsorbed Si-MoS2 were investigated. The electronic property, adsorption energy, charge transfer, and electron density difference were calculated to analyze the adsorption mechanism. Compared with the structure of pristine MoS2 monolayer, Si doping improves the surface activity of MoS2 monolayer. Moreover, the introduction of Si atom increases the effects of orbital hybridization between gas molecules and MoS2 monolayer, and promotes the charge transfer. Especially, SOF2 possesses a large adsorption energy with Si-MoS2 by crossing a small energy barrier. In addition, the good compatibility of Si-MoS2 with SF6 atmosphere, makes it a promising adsorbent for SF6 decomposition products removal.