{"title":"Adsorption and sensing properties of Pdn (n=1- 4) doped Janus WSSe for characteristic gases (CO, CO2, CH4, C2H4) in power transformer: A DFT study","authors":"Tianyan Jiang, Shiqi Li, Chenmeng Liu, Hao Wu, Haibing He, Shaolan Lei, Maoqiang Bi","doi":"10.1016/j.susc.2025.122840","DOIUrl":null,"url":null,"abstract":"<div><div>Power transformers are critical devices, and their dissolved gases can indicate early faults. Based on density functional theory (DFT), this study explores Janus WSSe monolayers doped with Pd<sub>n</sub> (n=1- 4) for detecting Characteristic gases (CO, CO<sub>2</sub>, C<sub>2</sub>H<sub>4</sub>, CH<sub>4</sub>). Leveraging the intrinsic asymmetry of WSSe, stability analyses indicate superior doping stability on the S side.The gas sensing properties of Pd<sub>n</sub> (n=1- 4)- WSSe were elucidated through analysis of adsorption energy, band structure, recovery time, and work function. The results show that the conductivity of WSSe doped with Pd<sub>n</sub> (n=1- 4) clusters increases significantly, and the adsorption energy of CO, CO<sub>2</sub> and C<sub>2</sub>H<sub>4</sub> on Pd<sub>3</sub>-WSSe reaches the maximum, while CH<sub>4</sub> adsorption remains weak. Additionally, the doped systems show favorable recovery times for CO, CO<sub>2</sub> and C<sub>2</sub>H<sub>4</sub>, while the recovery time of CH<sub>4</sub> is relatively short. This study provides a solid theoretical support for the application of Janus WSSe in fault gas detection of power transformers.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"762 ","pages":"Article 122840"},"PeriodicalIF":1.8000,"publicationDate":"2025-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Surface Science","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0039602825001463","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Power transformers are critical devices, and their dissolved gases can indicate early faults. Based on density functional theory (DFT), this study explores Janus WSSe monolayers doped with Pdn (n=1- 4) for detecting Characteristic gases (CO, CO2, C2H4, CH4). Leveraging the intrinsic asymmetry of WSSe, stability analyses indicate superior doping stability on the S side.The gas sensing properties of Pdn (n=1- 4)- WSSe were elucidated through analysis of adsorption energy, band structure, recovery time, and work function. The results show that the conductivity of WSSe doped with Pdn (n=1- 4) clusters increases significantly, and the adsorption energy of CO, CO2 and C2H4 on Pd3-WSSe reaches the maximum, while CH4 adsorption remains weak. Additionally, the doped systems show favorable recovery times for CO, CO2 and C2H4, while the recovery time of CH4 is relatively short. This study provides a solid theoretical support for the application of Janus WSSe in fault gas detection of power transformers.
期刊介绍:
Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to:
• model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions
• nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena
• reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization
• phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization
• surface reactivity for environmental protection and pollution remediation
• interactions at surfaces of soft matter, including polymers and biomaterials.
Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.