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Abstract SF 6 inevitably decomposes to various decomposition products under partial discharge in SF 6 -insulated equipment. Therefore, in order to ensure the running stability of the equipment, Pt-MoS 2 monolayer adsorbent material was proposed to remove the main decomposition products: H 2 S and SO 2 , based on the density functional theory (DFT) calculation. The adsorption energy, charge transfer and structural parameters, density of states, and electron density difference were calculated to find the most stable adsorption structure and analyze the interaction mechanism of Pt-MoS 2 monolayer to SO 2 and H 2 S. It was found that Pt-MoS 2 monolayer shows strong interaction to H 2 S and SO 2 due the strong chemical activity of doped Pt atom. This study provides a theoretical basis to prepare Pt-MoS 2 adsorbents for the SF 6 decomposition components removal. [ABSTRACT FROM AUTHOR]