First-Principles Study on the Gas Sensing Performance of Transition Metals (Co, Rh, and Ir) Modified TaS 2 for SF 6 Decomposition Gases

This Article examines and contrasts the four adsorption sites of transition metals (Co, Rh, and Ir) on TaS₂ monolayers. The T_sa 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.