Sensing Performance of Crn (n = 1–3) Clusters Doped WSe2 and WTe2 for Gases in Power Transformer Winding Deformation Fault by DFT Calculation

In order to verify the adsorption effect of WTe2 on the fault gas of power transformer winding deformation, this paper uses density functional theory (DFT) to study and compare the adsorption mechanism and sensing characteristics of three fault gases (CO, CO2, C2H2) on the surface of WSe2 and WTe2 substrates after cluster doping with Crn (n = 1-3). By analyzing the binding energy, band structure, adsorption distance, adsorption energy, DCD and DOS of the two substrate systems, the adsorption effect of Cr cluster doped WSe2 and WTe2 on fault gas is compared. Higher stability and conductivity indicate that Cr cluster doping is beneficial for WSe2 and WTe2 substrates. CO and CO2 have the best adsorption characteristics and sensing performance among the three doping systems on Cr2-WSe2, while C2H2 can be best captured by Cr3-WTe2. This study also analyzes the work function, band gap and energy gap, further verifying the conductivity changes described in the previous article. In addition, the recovery time and sensitivity are used to discuss the practical application prospects of the two substrates after Cr cluster doping, and corresponding conclusions are obtained. This study provides a theoretical basis for evaluating and preventing winding deformation failures in power transformers, and also provides new insights into whether WTe2 can be used as a mainstream gas-sensitive material in engineering fields.