Adsorption and Gas Sensing Properties of SF 6 /N 2 Decomposition Components (NF 3 ,SO 2 ) on Pt-Doped MoSe 2 Monolayer: A DFT Study

作者：Junhong Wu, Min Hu, Dongyi Wan, Zhengqin Cao, Gang Wei, Long Li, Xiaoyu Wu · 发表于：ACS Omega · 年份：2025 · DOI：10.1021/acsomega.5c03697 · 被引用次数：7 · 研究领域：Gas Sensing Nanomaterials and Sensors、2D Materials and Applications、Ga2O3 and related materials

High Resolution Image Download MS PowerPoint Slide SF 6 /N 2 gas mixtures tend to decompose under faults such as partial discharges and overheating in electrical equipment, producing large amounts of toxic and hazardous gases, particularly NF 3 and SO 2 . These decomposition products compromise insulation and pose serious risks to maintenance personnel, making their detection essential. In this work, density functional theory (DFT) is employed to investigate the adsorption behavior of SO 2 and NF 3 gases on pristine MoSe 2 and Pt-doped MoSe 2 monolayers by analyzing the adsorption energy, adsorption distance, charge transfer, band structure, and density of states. The results reveal that the Pt-doped MoSe 2 system exhibits a higher structural stability and significantly enhanced adsorption capability. It demonstrates high sensitivity to NF 3 and SO 2 gases, highlighting its potential application in the detection of these gas species.