单原子修饰Janus WSeTe对电力变压器特征气体传感特性的第一性原理研究

First-principles study on sensing properties of single-atom decorated Janus WSeTe for characteristic gases in power transformers

  • 摘要: 实时监测油浸式变压器中的特征溶解气体对电力系统早期故障诊断具有重要意义。本文基于第一性原理密度泛函理论,利用单原子Ir/Rh修饰Janus WSeTe单层以设计高性能气体传感器。结果表明,受Janus极化电场驱动,单原子极稳定地锚定于Te面。IrTeW与RhTeW克服了本征材料的表面惰性,与四种特征气体均发生强烈的化学吸附。高灵敏度源于气体分子p轨道与贵金属d轨道之间强烈的轨道杂化及经典的“π-反馈”机制,这一过程打破了体系的局域电子态。基于性能评估,创新性的提出了该体系的“双模态”工程应用策略。本研究为开发下一代高性能变压器故障气体传感器提供了新颖的材料设计范式与微观机理支撑。

     

    Abstract: Real-time monitoring of characteristic dissolved gases in oil-immersed transformers is crucial for early fault diagnosis in power systems. This paper, based on first-principles density functional theory, designs a high-performance gas sensor using a single-atom Ir/Rh modified Janus WSeTe monolayer. Results show that, driven by the Janus polarization electric field, the single atoms are stably anchored to the Te surface. IrTeW and RhTeW overcome the intrinsic surface inertia of the materials, exhibiting strong chemisorption with all four characteristic gases. The high sensitivity stems from the strong orbital hybridization between the p orbitals of gas molecules and the d orbitals of noble metals, as well as the classic "π-feedback" mechanism, a process that breaks the local electronic states of the system. Based on performance evaluation, an innovative "dual-modal" engineering application strategy for this system is proposed. This research provides a novel material design paradigm and microscopic mechanism support for developing next-generation high-performance transformer fault gas sensors.

     

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