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Theoretical investigation of the sensing capabilities of intrinsic and Fe-modified net-Y on SF $$_6$$ 6 decomposition products

Author

Listed:
  • Shun-Yu Wang

    (South China Normal University)

  • Zhi-Gang Shao

    (South China Normal University
    South China Normal University)

  • Cang-Long Wang

    (Chinese Academy of Sciences
    University of Chinese Academy of Sciences)

  • Lei Yang

    (Chinese Academy of Sciences
    University of Chinese Academy of Sciences)

Abstract

Detection of SF $$_6$$ 6 decomposition gases is crucial in power equipment maintenance. This paper investigates the adsorption behavior of SO $$_2$$ 2 and H $$_2$$ 2 S on the intrinsic and Fe-modified net-Y surfaces using density functional theory. The adsorption parameters and electronic attributes of diverse configurations have been scrutinized. Calculations indicate that net-Y exhibits limited adsorption capacity for both gases. The doped substrate exhibits a localized magnetic moment around the Fe atom, indicating the possible occurrence of the Kondo effect in the system. The substrate chemisorbs with the target gas through the Fe 3d orbitals. Additionally, after the adsorption of gases, the system undergoes a transition from metallic to semiconductor properties, accompanied by a near-complete disappearance of magnetism. Specifically, in two adsorption configurations, the systems manifest the characteristics of half-semiconductor and half-metal, respectively. Our study provides evidence that the incorporation of Fe-modified net-Y shows potential as a disposable device for detecting and purifying the decomposition products of SF $$_6$$ 6 , presenting a prospective application for net-Y in spintronic devices. Graphical abstract

Suggested Citation

  • Shun-Yu Wang & Zhi-Gang Shao & Cang-Long Wang & Lei Yang, 2024. "Theoretical investigation of the sensing capabilities of intrinsic and Fe-modified net-Y on SF $$_6$$ 6 decomposition products," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 97(7), pages 1-12, July.
    • Handle: RePEc:spr:eurphb:v:97:y:2024:i:7:d:10.1140_epjb_s10051-024-00755-8
    DOI: 10.1140/epjb/s10051-024-00755-8
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    1. Meizhuang Liu & Mengxi Liu & Limin She & Zeqi Zha & Jinliang Pan & Shichao Li & Tao Li & Yangyong He & Zeying Cai & Jiaobing Wang & Yue Zheng & Xiaohui Qiu & Dingyong Zhong, 2017. "Graphene-like nanoribbons periodically embedded with four- and eight-membered rings," Nature Communications, Nature, vol. 8(1), pages 1-7, April.
    2. Guangzhao Hu & Xuefei Liu & Zhao Ding & Juan Song & Qiwei You, 2021. "Sensing behaviors of transition metal decorated InN monolayer upon $$\hbox {SO}_{2}$$ SO 2 and NO molecules: a first-principles study," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 94(2), pages 1-10, February.
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