Density functional theory study of CuO-modified Janus HfSSe monolayer for adsorption and sensing of SF6 decomposition gases

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2025-01-12 DOI:10.1016/j.cplett.2025.141881

Hang Zhao , Min Huang , Zhiming Shi , Kangxi Zhu , Xin He , Shoutai Li

引用次数: 0

Abstract

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.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

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.