Adsorption of SF6 decomposition gases (H2S, SO2 and SOF2) on TM (Pd and Pt) modified monolayer ZrS2: A DFT study

• Published in: Computational and theoretical chemistry 2024-06, Vol.1236, p.114586, Article 114586
• Main Authors: Tan, Sirun, Bi, Maoqiang, Lei, Shaolan, He, Xiaorong, Hu, Xiaoqian, He, Juan, Jiang, Tianyan
• Format: Article
• Language: English
• Subjects: DFT; GIS equipment; SF6; ZrS2 monolayer
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2024.114586

[Display omitted] •The pristine ZrS2 monolayer performed poorly in capturing SF6 decomposition products.•By doping with palladium and platinum atoms, the gas sensing response and electrical conductivity of ZrS2 were significantly improved and more stable adsorption was achieved.•The Pd-ZrS2 and Pt-ZrS2 monolayers show great potential as room-temperature resistive gas sensors, possessing high sensitivity to accurately discriminate between different gas molecules while providing fast response to H2S, SO2 and SOF2. Fast and effective detection of SF6 gas decomposition products is essential. In this study, the adsorption behaviors of H2S, SO2 and SOF2 on Pd-ZrS2 and Pt-ZrS2 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 ZrS2 monolayers, giving them better adsorption and sensing properties. The reasonable adsorption energies and significant sensitivity differences suggest that the Pd(Pt)-ZrS2 monolayers may be potential candidates for H2S, SO2 and SOF2 sensors. This study provides theoretical guidance for the prospective application of Pd(Pt)-ZrS2 in the operational condition assessment of GIS equipment.