| Summary: | Partial discharge has become a serious threat to the stable operation of gas-insulated switchgears. SOF<sub>2</sub> is a characteristic decomposition component of SF<sub>6</sub> decomposition components under partial discharge, which further deteriorate the severity of partial discharge. In order to find an excellent adsorbent for SOF<sub>2</sub>, Pd/Pt-Ni(111) composite surface is raised as an adsorbent to investigate its adsorption ability of the SOF<sub>2</sub> molecule. The results of the study show that Pd or Pt composite layer on Ni(111) atoms can significantly enhance the adsorption capacity, the adsorption ability to SOF<sub>2</sub> is in the sequence of Pt-Ni(111) > Pd-Ni(111) > Ni(111) > Ni-Pd-Ni(111) > Ni-Pt-Ni(111). However, the adsorption of SOF<sub>2</sub> on Pt-Ni(111) and Pd-Ni(111) surfaces is strong chemisorption, which is an irreversible adsorption process. On the contrary, Ni-Pd-Ni(111) and Ni-Pt-Ni(111) show moderate physisorption of SOF<sub>2</sub>. In addition, the density of electronic states, and electron density difference are further calculated to analyze the adsorption mechanism of SOF<sub>2</sub>. This research provides important theoretical support for developing an ideal SOF<sub>2</sub> adsorbent.
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