Adsorption of SF6 decomposition gases (H2S, SO2 and SOF2) on TM (Pd and Pt) modified monolayer ZrS2: A DFT study
Sirun Tan, Maoqiang Bi, Shaolan Lei, Xiaorong He, Xiaoqian Hu, Juan He, Tianyan Jiang
Abstract
Fast and effective detection of SF 6 gas decomposition products is essential. In this study, the adsorption behaviors of H 2 S, SO 2 and SOF 2 on Pd-ZrS 2 and Pt-ZrS 2 monolayers were analyzed using density-functional theory (DFT), and the electronic properties of the different adsorption systems and their sensing properties were discussed in depth. The results show that the Pd and Pt modifications significantly improve the surface activity of the intrinsic ZrS 2 monolayers, giving them better adsorption and sensing properties. The reasonable adsorption energies and significant sensitivity differences suggest that the Pd(Pt)-ZrS 2 monolayers may be potential candidates for H 2 S, SO 2 and SOF 2 sensors. This study provides theoretical guidance for the prospective application of Pd(Pt)-ZrS 2 in the operational condition assessment of GIS equipment.