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Pd-Adsorbed SiN3 Monolayer as a Promising Gas Scavenger for SF6 Partial Discharge Decomposition Components: Insights from the First-Principles Study
Langmuir ( IF 3.7 ) Pub Date : 2024-03-28 , DOI: 10.1021/acs.langmuir.4c00370
Gang Guo 1 , Lingyun Mao 1 , Kang Liu 2 , Xiaochao Tan 1
Langmuir ( IF 3.7 ) Pub Date : 2024-03-28 , DOI: 10.1021/acs.langmuir.4c00370
Gang Guo 1 , Lingyun Mao 1 , Kang Liu 2 , Xiaochao Tan 1
Affiliation
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Gas-insulated switchgear (GIS) equipment must be protected by detecting and eliminating the toxic SF6 partial discharge decomposition components. This study employs first-principles calculations to thoroughly investigate the interaction between a Pd-adsorbed SiN3 monolayer (Pd-SiN3) and four typical SF6 decomposition gases (H2S, SO2, SOF2, and SO2F2). The study also investigates the associated geometric, electrical, and optical characteristics along with the sensing sensitivity and desorption efficiency. The ab initio molecular dynamics (AIMD) simulations demonstrated the favorable stability of the Pd-SiN3 monolayer. Furthermore, the Pd-SiN3 monolayer exhibited strong chemisorption behavior toward H2S, SO2, SOF2, and SO2F2 gases because of the higher adsorption energies of −2.717, −2.917, −2.457, and −2.025 eV, respectively. Furthermore, significant changes occur in the electronic and optical characteristics of the Pd-SiN3 monolayer following the adsorption of these gases, resulting in remarkable sensitivity of the Pd-SiN3 monolayer in relation to electrical conductivity and optical absorption. Meanwhile, all of these gas adsorption systems exhibited extremely long recovery times. The aforementioned theoretical findings suggest that the Pd-SiN3 monolayer has the potential to be an effective gas scavenger for the storage or removal of the SF6 decomposition components. Additionally, it might function as a reliable one-time sensor for detecting these gases. The results potentially provide valuable theoretical guidance for maintaining the normal operation of the SF6 insulation devices.
中文翻译：
Pd 吸附 SiN3 单层作为 SF6 局部放电分解成分的有前景的气体清除剂：来自第一性原理研究的见解
必须通过检测和消除有毒的 SF 6局部放电分解成分来保护气体绝缘开关设备 (GIS)。本研究采用第一性原理计算来深入研究 Pd 吸附的 SiN 3单层 (Pd-SiN 3 ) 与四种典型 SF 6分解气体（H 2 S、SO 2 、SOF 2和 SO 2 F 2 ）之间的相互作用。 。该研究还研究了相关的几何、电气和光学特性以及传感灵敏度和解吸效率。从头算分子动力学（AIMD）模拟证明了Pd-SiN 3单层的良好稳定性。此外，由于-2.717、-2.917、-2.457和-2.025 eV的较高吸附能，Pd-SiN 3单层对H 2 S、SO 2 、SOF 2和SO 2 F 2气体表现出强烈的化学吸附行为。分别。此外，吸附这些气体后，Pd-SiN 3单层的电子和光学特性发生显着变化，导致Pd-SiN 3单层在电导率和光吸收方面具有显着的敏感性。同时，所有这些气体吸附系统都表现出极长的恢复时间。上述理论发现表明Pd-SiN 3单层有潜力成为有效的气体清除剂，用于储存或去除SF 6分解组分。 此外，它还可以作为一种可靠的一次性传感器来检测这些气体。研究结果可能为维持SF 6绝缘装置的正常运行提供有价值的理论指导。
更新日期：2024-03-28
中文翻译：
Pd 吸附 SiN3 单层作为 SF6 局部放电分解成分的有前景的气体清除剂：来自第一性原理研究的见解
必须通过检测和消除有毒的 SF 6局部放电分解成分来保护气体绝缘开关设备 (GIS)。本研究采用第一性原理计算来深入研究 Pd 吸附的 SiN 3单层 (Pd-SiN 3 ) 与四种典型 SF 6分解气体（H 2 S、SO 2 、SOF 2和 SO 2 F 2 ）之间的相互作用。 。该研究还研究了相关的几何、电气和光学特性以及传感灵敏度和解吸效率。从头算分子动力学（AIMD）模拟证明了Pd-SiN 3单层的良好稳定性。此外，由于-2.717、-2.917、-2.457和-2.025 eV的较高吸附能，Pd-SiN 3单层对H 2 S、SO 2 、SOF 2和SO 2 F 2气体表现出强烈的化学吸附行为。分别。此外，吸附这些气体后，Pd-SiN 3单层的电子和光学特性发生显着变化，导致Pd-SiN 3单层在电导率和光吸收方面具有显着的敏感性。同时，所有这些气体吸附系统都表现出极长的恢复时间。上述理论发现表明Pd-SiN 3单层有潜力成为有效的气体清除剂，用于储存或去除SF 6分解组分。 此外，它还可以作为一种可靠的一次性传感器来检测这些气体。研究结果可能为维持SF 6绝缘装置的正常运行提供有价值的理论指导。
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