First-principles insight into two-dimensional palladium phosphide tellurium (PdPTe) monolayer as a promising scavenger for detecting SF6 decompositions

Recently, the monitoring of SF6 decomposition components has allured notable attention. SF6 decomposition products are toxic and corrosive, which will greatly reduce its performance and ability for thermal conductivity and insulation in electrical equipment. Thus, it is imperative to monitor SF6 status and its decomposition gases. In this work, the sensing performance of five typical SF6 decompositions, including H2S, HF, SO2, SO2F2, and SOF2, on the novel monolayer PdPTe has been investigated. In this regard, adsorption structure, adsorption energy, charge transfer, and the density of states by the first-principle calculations were analyzed. This analysis indicated that disclosed that the gas molecules (H2S, HF, SO2F2, and SOF2) were weakly adsorbed on the PdPTe, while the SO2 adsorbed chemically with higher adsorption energy. The results revealed that SO2 has adsorption energy of -1.25 eV and it has a short recovery time of 4.42 s under visible light at 498 K indicating that it is suitable for reusability. Moreover, this study opens new avenues of creating SF6 decompositions detection and could guide future experiments with regard to adsorption sensing effects.