用于吸附 SF6 分解气体(H2S、SO2、SOF2 和 SO2F2)的贵金属(铜、银、金)修饰 PdPS 单层:密度泛函理论研究

IF 5.5 2区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY
Haoming Zhang, Jiaming Jiang, Wen Zhou and Qu Zhou*, 
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引用次数: 0

摘要

六氟化硫(SF6)具有优异的绝缘和灭弧性能,因此被广泛应用于气体绝缘开关设备(GIS)中。然而,电弧或过热等运行故障会导致 SF6 分解,根据故障类型释放出 H2S、SO2、SOF2 和 SO2F2 等各种气体。因此,迫切需要高效的实时传感器来检测这些分解气体。本研究利用第一原理密度泛函理论模拟,研究了基于磷化钯(PdPS)及其与贵金属(铜、银和金)复合材料的传感材料的吸附特性。分析包括吸附距离、电荷密度、结合能、吸附能、电荷转移、分子前沿轨道和解吸动力学等参数。在 PdPS 表面的 TP 位置确定了贵金属的最佳嵌入位点,铜的结合能为 -1.529 eV,银为 -0.987 eV,金为 -1.04 eV。值得注意的是,原始 PdPS 表现出不利的吸附曲线,而 Cu-PdPS 复合材料则表现出显著的吸附能力,对 H2S 的吸附能为 -1.359 eV,对 SO2 的吸附能为 -1.245 eV,对 SOF2 的吸附能为 -0.902 eV,对 SO2F2 的吸附能为 -0.806 eV。解吸动力学显示,铜修饰系统的解吸时间很快,室温下对 SO2F2 的解吸时间为 4.24 秒,是环境检测的理想选择。此外,Cu-PdPS 配置在不同温度下显示出更强的通用性,尤其是在高温条件下表现出色。这些发现强调了基于 PdPS 的材料在开发先进传感器方面的潜力,为在 GIS 应用中集成低功耗、高灵敏度的监测系统以实时检测 SF6 分解气体铺平了道路,并对未来研究人工智能驱动的气体混合物定量分析模型产生了影响。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Noble Metal (Cu, Ag, Au) Modified PdPS Monolayers for Adsorption of SF6 Decomposition Gases (H2S, SO2, SOF2, and SO2F2): A Density Functional Theory Investigation

Noble Metal (Cu, Ag, Au) Modified PdPS Monolayers for Adsorption of SF6 Decomposition Gases (H2S, SO2, SOF2, and SO2F2): A Density Functional Theory Investigation

Sulfur hexafluoride (SF6) is extensively employed in gas-insulated switchgear (GIS) due to its exceptional insulating and arc-extinguishing properties. However, operational failures like arcing or overheating can lead to the decomposition of SF6, releasing various gases such as H2S, SO2, SOF2, and SO2F2, depending on the fault type. The urgent need for efficient real-time sensors to detect these decomposition gases is highlighted. This study examines the adsorption characteristics of sensing materials based on palladium phosphide (PdPS) and its composites with noble metals (Cu, Ag, and Au) utilizing first-principles density functional theory simulations. The analysis includes parameters such as adsorption distance, charge density, binding energy, adsorption energy, charge transfer, molecular frontier orbitals, and desorption kinetics. Optimal embedding sites for noble metals were identified at the TP positions on the PdPS surface, yielding binding energies of −1.529 eV for Cu, −0.987 eV for Ag, and −1.04 eV for Au. Notably, while pristine PdPS exhibited unfavorable adsorption profiles, the Cu-PdPS composite demonstrated significant adsorption capabilities with energies of −1.359 eV for H2S, −1.245 eV for SO2, −0.902 eV for SOF2, and −0.806 eV for SO2F2. Desorption kinetics reveal that the Cu-modified system offers rapid desorption times, notably 4.24 s for SO2F2 at room temperature, positioning it as an excellent candidate for ambient detection. Additionally, the Cu-PdPS configuration shows enhanced versatility across varying temperatures, particularly excelling in high-temperature conditions. The findings underscore the potential of PdPS-based materials in developing advanced sensors, paving the way for integrating low-power, high-sensitivity monitoring systems for real-time SF6 decomposition gas detection in GIS applications, with implications for future research toward AI-driven models for quantitative gas mixture analysis.

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来源期刊
CiteScore
8.30
自引率
3.40%
发文量
1601
期刊介绍: ACS Applied Nano Materials is an interdisciplinary journal publishing original research covering all aspects of engineering, chemistry, physics and biology relevant to applications of nanomaterials. The journal is devoted to reports of new and original experimental and theoretical research of an applied nature that integrate knowledge in the areas of materials, engineering, physics, bioscience, and chemistry into important applications of nanomaterials.
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