Hang Zhao , Min Huang , Zhiming Shi , Kangxi Zhu , Xin He , Shoutai Li
{"title":"cuo修饰Janus HfSSe单层对SF6分解气体的吸附和传感的密度泛函理论研究","authors":"Hang Zhao , Min Huang , Zhiming Shi , Kangxi Zhu , Xin He , Shoutai Li","doi":"10.1016/j.cplett.2025.141881","DOIUrl":null,"url":null,"abstract":"<div><div>SF<sub>6</sub> used in gas-insulated switchgear (GIS) decomposes over time into harmful byproducts, necessitating real-time detection to ensure system safety. Density functional theory (DFT) was employed to study the gas-sensing properties of CuO-modified HfSSe monolayers towards SF<sub>6</sub> decomposition gases (H<sub>2</sub>S, SO<sub>2</sub>, SOF<sub>2</sub>, SO<sub>2</sub>F<sub>2</sub>). Parameters such as adsorption energy, density of states (DOS), electron localization function (ELF), and recovery time were analyzed. The results reveal that CuO modification significantly enhances gas adsorption capacity. At room temperature, CuO–HfSSe exhibits rapid recovery times for SO<sub>2</sub> (73 s) and SOF<sub>2</sub> (3.24 s), demonstrating its potential as a resistive sensor for GIS fault detection.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"863 ","pages":"Article 141881"},"PeriodicalIF":2.9000,"publicationDate":"2025-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Density functional theory study of CuO-modified Janus HfSSe monolayer for adsorption and sensing of SF6 decomposition gases\",\"authors\":\"Hang Zhao , Min Huang , Zhiming Shi , Kangxi Zhu , Xin He , Shoutai Li\",\"doi\":\"10.1016/j.cplett.2025.141881\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>SF<sub>6</sub> used in gas-insulated switchgear (GIS) decomposes over time into harmful byproducts, necessitating real-time detection to ensure system safety. Density functional theory (DFT) was employed to study the gas-sensing properties of CuO-modified HfSSe monolayers towards SF<sub>6</sub> decomposition gases (H<sub>2</sub>S, SO<sub>2</sub>, SOF<sub>2</sub>, SO<sub>2</sub>F<sub>2</sub>). Parameters such as adsorption energy, density of states (DOS), electron localization function (ELF), and recovery time were analyzed. The results reveal that CuO modification significantly enhances gas adsorption capacity. At room temperature, CuO–HfSSe exhibits rapid recovery times for SO<sub>2</sub> (73 s) and SOF<sub>2</sub> (3.24 s), demonstrating its potential as a resistive sensor for GIS fault detection.</div></div>\",\"PeriodicalId\":273,\"journal\":{\"name\":\"Chemical Physics Letters\",\"volume\":\"863 \",\"pages\":\"Article 141881\"},\"PeriodicalIF\":2.9000,\"publicationDate\":\"2025-03-16\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Physics Letters\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0009261425000211\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2025/1/12 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics Letters","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0009261425000211","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/1/12 0:00:00","PubModel":"Epub","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Density functional theory study of CuO-modified Janus HfSSe monolayer for adsorption and sensing of SF6 decomposition gases
SF6 used in gas-insulated switchgear (GIS) decomposes over time into harmful byproducts, necessitating real-time detection to ensure system safety. Density functional theory (DFT) was employed to study the gas-sensing properties of CuO-modified HfSSe monolayers towards SF6 decomposition gases (H2S, SO2, SOF2, SO2F2). Parameters such as adsorption energy, density of states (DOS), electron localization function (ELF), and recovery time were analyzed. The results reveal that CuO modification significantly enhances gas adsorption capacity. At room temperature, CuO–HfSSe exhibits rapid recovery times for SO2 (73 s) and SOF2 (3.24 s), demonstrating its potential as a resistive sensor for GIS fault detection.
期刊介绍：
Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review.
Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage.
Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.
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