In the works, the effect of noble metal atoms (Ag, Au, Pd, Pt) as dopants on the behaviour of WSe2 monolayer for adsorption of four key dissolved gases (C2H2, CH4, CO, H2) in transformer oil has been studied in depth using density-functional theory (DFT). It is shown that WSe₂ exhibits weak adsorption energies for C₂H₂, CH₄, CO, and H₂ molecules (below -0.02 eV). Calculations revealed that Ag, Au, Pd, and Pt doping significantly enhanced the interactions between gas molecules and the WSe₂ surface. Notably, the adsorption energy for C₂H₂ increased to -1.0 eV, with other molecules also showing marked increases, the adsorption capacity of Ag, Au, Pd, Pt- WSe₂ nanosheets for dissolved gases in transformer oils is in the order of C2H2 > CH4 > H2> CO, Ag, Au, Pd, and Pt atoms enhance the chemical adsorption capacity of WSe₂ by acting as electron donors and undergoing charge transfer with gas molecules. By calculating recovery times, it is predicted that Ag, Au, Pd, and Pt doped WSe₂ monolayers can detect C₂H₂ gas at 398 K after brief heating (8.17 s, 1.64 s, 6.28 s, and 2.47 s, respectively). This study provides a theoretical reference of significant value for WSe2 sensors in monitoring dissolved gases generated by internal faults in transformer oil.
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