A DFT Study on the Adsorption of H₂S and SO₂ on Ni Doped MoS₂ Monolayer.

In this paper, a Ni-doped MoS₂ monolayer (Ni-MoS₂) has been proposed as a novel gas adsorbent to be used in SF₆-insulated equipment. Based on the first-principles calculation, the adsorption properties of Ni-MoS₂ to SO₂ and H₂S molecules, the main decomposition components of SF₆ under a partial discharge (PD) condition have been studied. The adsorption energy, charge transfer, and structural parameters have been analyzed to find the most stable gas-adsorbed Ni-MoS₂.