充油电气设备中 Agn（n = 1-3）-MoSSe 对气体（C2H2、C2H4、CO）的吸附行为和气体传感特性

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2024-11-13 DOI:10.1016/j.cplett.2024.141746

Ke Wang , Jiaxi Li , Yikun Zhao , Sirun Tan , Maoqiang Bi , Tianyan Jiang

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引用次数: 0

摘要

本文利用密度泛函理论深入研究了超高压充油设备中 Agn（n = 1-3）-MoSSe 对特征气体的吸附行为、电子特性和气敏特性。研究发现，Ag 簇增强了 MoSSe 单层对 C2H2、C2H4 和 CO 等气体的吸附能力，促进了电荷转移和轨道杂化，从物理吸附过渡到化学吸附。Ag2-MoSSe 和 Ag3-MoSSe 单层对这些气体具有出色的灵敏度和解吸特性，其中 Ag3-MoSSe 更有望在室温下快速检测 CO。这项研究为电阻式半导体传感器应用于超高压充油设备的防爆校准和测试提供了理论依据。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Adsorption behaviors and gas-sensing properties of Agn(n = 1–3)-MoSSe for gases (C2H2, C2H4, CO) in oil-filled electrical equipment

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Adsorption behaviors and gas-sensing properties of Agn(n = 1–3)-MoSSe for gases (C2H2, C2H4, CO) in oil-filled electrical equipment

This paper deeply investigates the adsorption behavior, electronic properties, and gas-sensitive properties of characteristic gases on Ag_n(n = 1–3)-MoSSe in ultra-high voltage oil-filled equipment using density functional theory. It reveals that Ag clusters enhance MoSSe monolayers’ adsorption capacity for gases like C₂H₂, C₂H₄, and CO, promoting charge transfer and orbital hybridization, transitioning from physisorption to chemisorption. Ag₂-MoSSe and Ag₃-MoSSe monolayers exhibit excellent sensitivity and desorption characteristics towards these gases, with Ag₃-MoSSe showing promise for rapid CO detection at room temperature. This study provides a theoretical basis for resistive semiconductor sensors’ application in explosion-proof calibration and testing of ultra-high voltage oil-filled equipment.

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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.