A DFT study of dissolved gases generated of PD in converter transformer oil adsorbed on Ptn (n = 1 – 3) cluster doped MoS2 monolayer.

[Display omitted] • Pt n (n = 1–3) cluster as the metal doping greatly improves the gas sensing of MoS 2 monolayer to three characteristic dissolved gases. • The adsorption and sensing property of Pt n (n = 1–3)-MoS 2 monolayer to CO 2 , CO, and H 2 are systematically analyzed and displayed. • Pt n (n = 1–3)-MoS 2 monolayer shows the outstanding and excellent gas sensing and selectivity to three dissolved gases. The adsorption performances and sensing properties of Pt n (n = 1–3) MoS 2 to three characteristic dissolved gases (CO 2 , CO, H 2) generated of partial discharges in converter transformer oil was analyzed using DFT. The adsorption structure, band structure, charge transfer, adsorption energy, density of states, sensitivity and recovery time were utilized to explore the gas adsorption and sensing mechanism. The results demonstrate Pt n (n = 1–3) cluster greatly enhance weak adsorption ability and sensing property of pure MoS 2 for CO 2 , CO, and H 2. This paper provides the theoretical possibility to investigate a novel MoS 2 -based gas sensor. [ABSTRACT FROM AUTHOR]