Noble Metal (Pt, Au)-Doped PdS ₂ Monolayer as a Promising Candidate for O ₃ Sensing in Air-Insulated Switchgears from First-Principles Investigations

The development of sensitive gas sensors for O₃ detection is a promising approach to enable early monitoring of air-insulated switchgears (AIS). This work employing first-principles theory investigates the adsorption behaviors and sensing potential of pristine, Pt-, and Au-PdS₂ monolayers in response to O₃ molecules. First, the Pt- and Au-doping properties on the pristine PdS₂ monolayer are illustrated. Besides, through the analysis of adsorption parameters and electronic properties, the role of noble metal doping in enhancing gas-sensing performance of PdS₂-based materials is elucidated. Moreover, the impact of humidity for further promoting the O₃ gas-sensing performance of three monolayers is uncovered. The findings highlight the potential of Pt- and Au-PdS₂ monolayers as highly promising resistive gas sensors upon O₃ detection. It is expected that our work will inspire further experimental research on PdS₂-based materials with the aim of exploring their practical applications in gas sensing across a wide range of fields.