A DFT Study on the Adsorption of H(2)S and SO(2) on Ni Doped MoS(2) Monolayer

In this paper, a Ni-doped MoS(2) monolayer (Ni-MoS(2)) has been proposed as a novel gas adsorbent to be used in SF(6)-insulated equipment. Based on the first-principles calculation, the adsorption properties of Ni-MoS(2) to SO(2) and H(2)S molecules, the main decomposition components of SF(6) 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-MoS(2). Furthermore, the density of states (DOS), projected density of states (PDOS), and electron density difference were employed to explore the interaction mechanism between SO(2), H(2)S, and the Ni-MoS(2) surface. It is found that the H(2)S molecule and SO(2) molecule interact with the Ni-MoS(2) surface by strong adsorption energy. Therefore, we conclude that the interaction between these two kinds of gases and the Ni-MoS(2) monolayer belongs to chemisorption, and the Ni-MoS(2) monolayer might be a promising gas adsorbent for the fault recovery of SF(6)-insulated equipment. Additionally, we have to point out that all of the conclusions only considered the final adsorption energy, the barrier in the transition state has not been analyzed in this paper.