DFT study on adsorption of dissolved gas molecules in the transformer oil on Rh-doped MoTe2 monolayer.

Oil-immersed power transformers generate characteristic gases after failure,Therefore, it is necessary to analyse and monitor the soluble gases in transformer oil samples. In this study, the DFT calculation method was used to study the adsorption properties of H₂, CO, C₂H₂, and C₂H₄ gases in oil on both intrinsic MoTe₂ and Rh-doped MoTe₂ films. In order to analyse the adsorption characteristics, this paper first obtains the most stable Rh-doped MoTe₂ monolayer model through the modelling and computational analysis of different doping sites, then, the adsorption of these gases on the material surface is studied by analysing adsorption energy, charge transfer, total state density, parting density, energy band structure, differential charge density map, molecular front orbital and desorption time, and finally concludes that Rh-MoTe₂ monolayer film is the ideal material for hydrogen sensing elements, due to the extremely long desorption time of CO gas, indicating that CO gas is hard to desorption on the surface of adsorbent,which shows that this process has played a certain role in promoting CO removal. Highlights Study focused on gas adsorption using DFT: Rh-MoTe₂ ideal for hydrogen sensing and effective for CO removal, intrinsic MoTe₂ ineffective and required metal doping. Rh doping enhanced conductivity and gas adsorption capacity in MoTe₂. Rh-MoTe₂ was suitable for detecting H₂, C₂H₂, and C₂H₄ gases. Desorption times vary with temperature, with CO removal particularly effective at higher temperatures. Findings suggest potential applications for Rh-MoTe₂ in gas sensing and removal. [ABSTRACT FROM AUTHOR]