Theoretical study of single-layer V3C2Tx MXene for sensing trace SF6 decomposition characteristic components

IF 3.1 3区 化学 Q3 CHEMISTRY, PHYSICAL Chemical Physics Letters Pub Date : 2025-06-16 Epub Date: 2025-03-29 DOI:10.1016/j.cplett.2025.142050
Liying Zhang , Yanfeng Xiao , Yun Tan , Tiancheng Zhao , Yiming Yan , Hao Qiu , Guoen Wang , Ju Tang , Fuping Zeng
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Abstract

SF6 is widely used in power equipment, and its decomposition products contain alarm information of equipment status. Therefore, in this paper, the adsorption characteristics of V3C2Tx (T = F, O, OH) for SF6 decomposition gases (H2S, SO2, SOF2, and SO2F2) were studied by density functional theory simulation. The results show that V3C2F2 and V3C2O2 have good H2S sensing potential. However, the theoretical response of V3C2(OH)2 to SO2, SOF2, and SO2F2 is very high, and it is suitable as a sensing or gas adsorption material. This research provides a new solution for the safe operation of power equipment.

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单层V3C2Tx MXene传感痕量SF6分解特征组分的理论研究
SF6广泛应用于电力设备,其分解产物中含有设备状态报警信息。因此,本文通过密度泛函理论模拟研究了V3C2Tx (T = F, O, OH)对SF6分解气体(H2S, SO2, SOF2, SO2F2)的吸附特性。结果表明,V3C2F2和V3C2O2具有良好的H2S传感电位。然而,V3C2(OH)2对SO2、SOF2和SO2F2的理论响应非常高,适合作为传感或气体吸附材料。该研究为电力设备的安全运行提供了新的解决方案。
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来源期刊
Chemical Physics Letters
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.
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