Enhanced adsorption and sensing properties of Ptn(n=1,3)-doped SnS2 monolayers for warfare toxic gases: A DFT Study

Toxic gases have been extensively employed in warfare, spanning from the deployment of irritant tear gas to fatal nerve gas. These chemical armaments have caused significant damage and casualties in times of conflict. This study explores the adsorption properties and sensing mechanisms of three chemical warfare agents(chlorine Cl₂, phosgene COCl₂, chloropicrin CCl₃NO₂) on both pristine SnS₂ and doped SnS₂ using density functional theory (DFT). The results highlight the superior adsorption energy, charge transfer efficiency, and band structure of doped Pt_n/SnS₂ (n=1,3) compared to pristine SnS₂. Pt/SnS₂ exhibits exceptional adsorption capabilities for all three war gases. Under specific conditions, Pt₃/SnS₂(cluster) emerges as an ideal material for detecting Cl₂ and CCl₃NO₂, while also serving as an effective adsorbent for COCl₂ gas. This research serves as a valuable reference for sensor performance studies grounded in first-principles theory, showcasing the potential of doped Pt₃/SnS₂ as a viable sensor for warfare gases. The insights from this study contribute to the development of advanced poison gas sensors, facilitating improvements in poison gas detection and prevention capabilities.