SF6 分解产物（H2S、SO2 和 CS2）在 Pd-ZnO/SnS2 三元复合材料上吸附和检测的 DFT 研究

IF 8.3 2区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

ACS Applied Materials & Interfaces Pub Date : 2024-10-23 DOI:10.1016/j.surfin.2024.105322

He Zhang , Zhengguang Zhang , Xian Cheng , Mengzhen Wang , Bo Yu , Yingnan Yang , Wen Zeng

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引用次数: 0

摘要

实时准确地检测 SF6 分解产物是诊断气体绝缘开关设备（GIS）内部故障的关键方法。然而，SnS2 气体传感器有限的灵敏度和选择性阻碍了其进一步发展和应用。本研究采用密度泛函理论设计了最佳的 Pd-ZnO/SnS2 单层结构，并研究了其对 H2S、SO2 和 CS2 的吸附行为。研究结果表明，掺杂 Pd 原子和 ZnO 纳米粒子可显著提高 SnS2 单层的导电性，将带隙降至 0.54 eV，功函数降低 5.019 eV。在气体吸附和传感方面，Pd-ZnO/SnS2 单层的性能优于本征 SnS2 和 ZnO/SnS2，这表明选择 SF6 分解产物的顺序是：CS2 > SO2 > H2S。此外，还评估了 Pd-ZnO/SnS2 作为气体传感器的灵敏度和恢复时间，证实了它在检测 SO2 和 CS2 方面的优异传感性能。这项研究为推进气体传感器在绝缘设备在线监测中的应用提供了理论依据。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

A DFT study of SF6 decomposition products (H2S, SO2, and CS2) adsorption and detection on Pd-ZnO/SnS2 ternary composites

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A DFT study of SF6 decomposition products (H2S, SO2, and CS2) adsorption and detection on Pd-ZnO/SnS2 ternary composites

Real-time and accurate detection of SF₆ decomposition products is a crucial approach to diagnosing internal faults of gas-insulated switchgear (GIS). However, the limited sensitivity and selectivity of SnS₂ gas sensors have hindered their further development and application. This study employs density functional theory to design the optimal Pd-ZnO/SnS₂ monolayer structure and investigate its adsorption behavior toward H₂S, SO₂, and CS₂. The findings indicate that Pd atom doping and ZnO nanoparticle incorporation significantly enhance the conductivity of the SnS₂ monolayer, reducing the band gap to 0.54 eV and lowering the work function by 5.019 eV. Regarding gas adsorption and sensing, the Pd-ZnO/SnS₂ monolayer outperforms intrinsic SnS₂ and ZnO/SnS₂, showing the order in which SF₆ decomposition products are selected is: CS₂ > SO₂ > H₂S. Additionally, the sensitivity and recovery time of Pd-ZnO/SnS₂ as a gas sensor were evaluated, confirming its excellent sensing performance for SO₂ and CS₂ detection. This study provides theoretical insights to advance the application of gas sensors in online insulation equipment monitoring.

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来源期刊

ACS Applied Materials & Interfaces 工程技术-材料科学：综合

CiteScore

16.00

自引率

6.30%

发文量

4978

审稿时长

1.8 months

期刊介绍： ACS Applied Materials & Interfaces is a leading interdisciplinary journal that brings together chemists, engineers, physicists, and biologists to explore the development and utilization of newly-discovered materials and interfacial processes for specific applications. Our journal has experienced remarkable growth since its establishment in 2009, both in terms of the number of articles published and the impact of the research showcased. We are proud to foster a truly global community, with the majority of published articles originating from outside the United States, reflecting the rapid growth of applied research worldwide.