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 Ptn/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.
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