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

作者：Jialing Xia, Linze Li, Xinyuan Qiu, Wen Zeng, Qu Zhou · 发表于：Langmuir · 年份：2025 · DOI：10.1021/acs.langmuir.5c04830 · 被引用次数：5 · 研究领域：Gas Sensing Nanomaterials and Sensors、2D Materials and Applications、Graphene research and applications

This Article examines and contrasts the four adsorption sites of transition metals (Co, Rh, and Ir) on TaS 2 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 SF 6 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 TaS 2 monolayers that have been modified with Co, Rh, and Ir exhibit substantial chemical adsorption capabilities to H 2 S, SO 2, and SOF 2 gases, with energies of adsorption ranging from −1.53 to −0.98 eV. The adsorption capacity of the SO 2 F 2 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, H 2 S, SO 2, and SOF 2 can swiftly desorb from these three doped systems, facilitating their application in the sensing and detection of SF 6 decomposition gas. Consequently, Co, Rh, and Ir doped TaS 2 materials offer substantial theoretical insights for the advancement of high-sensitivity work function-type SF 6 decomposition gas detectors.