This Article examines and contrasts the four adsorption sites of transition metals (Co, Rh, and Ir) on TaS2 monolayers. The Tsa site exhibits considerable binding energy and charge transfer across several sites, and it was selected for parametrization as a foundation for subsequent gas adsorption studies. Comprehensive analyses of SF6 decomposition gases are performed on parameters including adsorption energy, bond length, electron density, density of states, recovery time, and work function. The results indicate that TaS2 monolayers that have been modified with Co, Rh, and Ir exhibit substantial chemical adsorption capabilities to H2S, SO2, and SOF2 gases, with energies of adsorption ranging from −1.53 to −0.98 eV. The adsorption capacity of the SO2F2 gas ranges from −0.61 to −0.32 eV, which is a type of physical adsorption. The three doped systems demonstrate considerable variations in work functions when employed for sensing, facilitating the detection and separation of these four gases. Moreover, at elevated temperatures, H2S, SO2, and SOF2 can swiftly desorb from these three doped systems, facilitating their application in the sensing and detection of SF6 decomposition gas. Consequently, Co, Rh, and Ir doped TaS2 materials offer substantial theoretical insights for the advancement of high-sensitivity work function-type SF6 decomposition gas detectors.
Xia et al. (2025) studied this question.