Theoretical Study of Dissolved Gas Molecules in Transformer Oil Adsorbed on Intrinsic and TM (Ta, V)-Doped MoTe2 Monolayer

In this paper, CH 4, C 2 H 2, H 2, and CO adsorbed on intrinsic MoTe 2 monolayer and transition metal atom (Ta, V)-doped MoTe 2 monolayer have been investigated with density functional theory based on first-principles study. The adsorption energy, geometries, band structures, and density of states of four gases (CH 4, C 2 H 2, H 2, and CO) adsorbed on the MoTe 2 and doped MoTe 2 surfaces were analyzed. The results shown that the gas adsorption performance of transition metal atom (Ta, V)-doped MoTe 2 monolayers is more superior than that of intrinsic MoTe 2, and the adsorption energy and charge transfer of the adsorbed gases on the TM-MoTe 2 monolayer are significantly increased in comparison with both sides. Among them, Ta-MoTe 2 has the largest E ads value in the adsorbed CO system with a very small adsorption distance, as well as a more suitable recovery time of CO at room temperature, so Ta-MoTe 2 can be a candidate material for CO detection. New atoms were introduced during the doping process, which increased the carrier density and carrier mobility of the material, thus improving the charge transfer at the surface of the material. which provides a direction for the gas-sensitive properties of metal Ta-modified MoTe 2 materials.