Ag Modified SnS2 Monolayer as a Potential Sensing Material for C4F7N Decompositions: A Density Functional Theory Study

As the field of 2D materials rapidly evolves, substances such as graphene, metal dichalcogenides, MXenes, and MBenes have garnered extensive attention from scholars in the gas sensing domain due to their unique and superior properties. Based on first-principles calculations, this work explored the adsorption characteristics of both intrinsic and silver (Ag) doped tin disulfide (SnS₂) toward the decomposition components of the insulating medium C₄F₇N (namely, CF₄, C₃F₆, and COF₂), encompassing the adsorption energy, charge transfer, density of state (DOS), band structure, and adsorption stability. The results indicated that Ag-doped SnS₂ exhibited an effective and stable adsorption for C₃F₆ and COF₂, whereas its adsorption for CF₄ was comparatively weaker. Additionally, the potential for Ag-SnS₂ in detecting C₃F₆ was highlighted, inferred from the contributions of the band gap variations. This research provides theoretical guidance for the application of Ag-SnS₂ as a sensing material in assessing the operational status of gas-insulated equipment.