A DFT study of gas molecules adsorption on TM-doped PtS₂ gas nanosensors

Abstract

In this study, we examined the adsorption and sensing capabilities of transition metal doped PtS2 monolayers (TM = Co, Cu, Fe, Ni) towards three industrially relevant toxic and hazardous gases: CO, NO, and H2S, using density functional theory (DFT) calculations. The interaction between the gases and the TM-doped PtS2 monolayer substrates was thoroughly investigated, taking into account various adsorption configurations, charge transfer phenomena, band structures, and state densities. Results indicate that the TM dopants markedly enhances the conductivity and gas adsorption capacity of PtS2 monolayer. Specifically, the TM-doped PtS2 monolayers exhibit strong adsorption properties towards CO, NO, and H2S, with the adsorption process identified as chemisorption. By analyzing the alterations in conductivity subsequent to gas adsorption, we discerned that Ni-PtS2 could potentially serve as an effective sensor for CO, NO, and H2S. Consequently, our results furnish a solid theoretical foundation for the development of PtS2-based sensors aimed at detecting these gases. Furthermore, the findings of this research offer valuable insights into the design of gas nanosensors.