Tuning the Gas Sensing Properties of ZrS Monolayers via Pt Modification: Insights from DFT Simulations.

This study investigates the gas sensing properties of Pt-modified ZrS monolayers for seven harmful environmental gases (CO, HS, NH, NO, NO, SO, and SO) using density functional theory (DFT). The adsorption structures, charge transfer, band structures, density of states, sensitivity, and recovery times are systematically analyzed. The results reveal that Pt modification significantly enhances the gas adsorption capability of ZrS, leading to notable changes in its electronic properties. For Pt@ZrS, the adsorption of gases such as CO, HS, NH, NO, SO, and SO increases the band gap, which reduces conductivity, whereas NO causes a decrease in the band gap, enhancing conductivity. In contrast, Pt-doped ZrS shows a reduction in the band gap upon adsorption of most gases, except for SO, which increases the band gap. Sensitivity calculations indicate that Pt@ZrS exhibits the highest sensitivity to CO and SO, with values of 156.72 and 33.56, respectively, at room temperature. Recovery time analysis demonstrates that Pt@ZrS is suitable for real-time monitoring of SO, while Pt-doped ZrS is ideal for real-time monitoring of CO and HS. These findings suggest that Pt-modified ZrS monolayers have great potential for selective detection and real-time monitoring of harmful gases, making them promising candidates for environmental sensing applications.