Adsorption of dissolved gases (CO, H2, CO2) produced by partial discharge in converter transformer oil by CuO(1, 2) and Ag2O(1, 2) clusters doped with MoTe2: A DFT study

Density functional theory (DFT) was used to analyze the effect of (CuO)(n), (Ag2O)(n) (n=1, 2) cluster-doped MoTe2 on the three gases (CO, H-2 and CO2) adsorption performance and characteristics. MoTe2 has large bond length and low binding energy, which can simultaneously achieve high sensitivity to target molecules and excellent reversibility at room temperature. By analyzing the modified MoTe2, compared with the initial MoTe2, the reduced energy band structure of band gap, the increased adsorption energy, more charge transfer, and the increased conductivity of DOS, all reflect that the doping of metal oxides enhances the adsorption and sensing performance of MoTe2 for the three gases. The adsorption capacity of CuO-MoTe2 and (Ag2O)(2)-MoTe2 for the three gases is: CO>H-2>CO2, while the adsorption capacity of (CuO)(2)-MoTe2 and Ag2O-MoTe2 for the three gases is: CO>CO2>H-2. Finally, the adsorption effects of the four modifications were compared and feasibility analyzed through molecular orbitals, recovery time, sensitivity and work function, and corresponding conclusions were drawn. The results of this study provide a theoretical basis for detecting dissolved gases in oil generated by partial discharge of converter transformers.