DFT洞察os掺杂和嵌入Janus WSSe单层检测变压器油中的溶解气体

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-04-30 DOI:10.1016/j.comptc.2025.115273

Xiaofeng Yin , Suyan Yin , Shoutai Li , Wei Fu

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引用次数: 0

摘要

本研究采用密度泛函理论（DFT）研究了六种溶解气体分析（DGA）气体（H2, CH4, C2H2, C2H4， H2O和CO）在本征和os掺杂/嵌入WSSe上的吸附行为。分析吸附能、电荷转移、态密度（DOS）、电子定位函数（ELF）、功函数、光学性质和恢复时间，评价气敏性能。结果表明：Os掺杂/包埋提高了本征WSSe的导电性和气体吸附能力，吸附容量为C2H2 >；公司在C2H4祝辞H2祝辞水比;甲烷。D-Os/WSSe可以在室温下快速检测CH4，而E-Os/WSSe可以在498 K下有效检测H2。此外，这两种单层膜在398 K下都能有效地感应水。该研究为设计高性能溶解气敏材料提供了理论指导。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

DFT insights into Os-doped and embedded Janus WSSe monolayers for detecting dissolved gases in transformer oil

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DFT insights into Os-doped and embedded Janus WSSe monolayers for detecting dissolved gases in transformer oil

This study employs density functional theory (DFT) to investigate the adsorption behavior of six dissolved gas analysis (DGA) gases (H₂, CH₄, C₂H₂ C₂H₄, H₂O and CO) on intrinsic and Os-doped/embedded WSSe. Adsorption energy, charge transfer, density of states (DOS), electron localization function (ELF), work function, optical properties and recovery time were analyzed to evaluate gas sensing performance. The results indicate that Os doping/embedding enhances the conductivity and gas adsorption capacity of intrinsic WSSe, with adsorption capacity ranked as C₂H₂ > CO > C₂H₄ > H₂ > H₂O > CH₄. D-Os/WSSe enables rapid CH₄ detection at room temperature, while E-Os/WSSe effectively detects H₂ at 498 K. Additionally, both monolayers are effective for H₂O sensing at 398 K. This study provides theoretical guidance for designing high-performance dissolved gas sensing materials.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.