Adsorption of eco-friendly insulating gas C4F7N on PdSe2 monolayer surface: A first-principles study

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2024-10-02 DOI:10.1016/j.comptc.2024.114905

Yonggang Xiong , Tao Yao , Fang Xie

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引用次数: 0

Abstract

Heptafluoro-isobutyronitrile (C₄F₇N) is a novel environmentally friendly insulating and arc extinguishing gas utilized as a replacement for SF₆ in gas insulated equipment (GIE). Nevertheless, the potentially hazardous decomposition byproducts of C₄F₇N resulting from sudden equipment failure may jeopardize the normal operation of GIE and the physical well-being of the operator. In this paper, using the first principles study the adsorption behavior of four common C₄F₇N decomposition gases (CF₄, COF₂, CF₃CN, C₂F₅CN) on PdSe₂ monolayer, and explore the adsorption mechanism of PdSe₂ monolayer on C₄F₇N decomposition gas. The results show that the PdSe₂ monolayer interacts with the four decomposition gases by physical adsorption mechanism, in which the PdSe₂ monolayer causes the largest change in electronic properties and maximum work function (0.15 eV) near the Fermi level before and after adsorption of C₂F₅CN, indicating a strong interaction between C₂F₅CN and PdSe₂ monolayer. The sensitivity of PdSe₂ monolayer to C₂F₅CN was up to 68.61 %. Therefore, PdSe₂ monolayer has the potential of selective detection of C₂F₅CN gas sensing materials, and the findings in this paper provide theoretical guidance for the development of PdSe₂ monolayer gas sensing sensors for monitoring C₄F₇N insulation equipment.

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PdSe2 单层表面对环保绝缘气体 C4F7N 的吸附：第一原理研究

七氟异丁腈（C4F7N）是一种新型环保绝缘和灭弧气体，可用于替代气体绝缘设备（GIE）中的 SF6。然而，C4F7N 在设备突发故障时产生的潜在危险分解副产物可能会危及气体绝缘设备的正常运行和操作人员的身体健康。本文利用第一性原理研究了四种常见的 C4F7N 分解气体（CF4、COF2、CF3CN、C2F5CN）在 PdSe2 单层上的吸附行为，并探讨了 PdSe2 单层对 C4F7N 分解气体的吸附机理。结果表明，PdSe2单层与四种分解气体的作用机制均为物理吸附，其中PdSe2单层在吸附C2F5CN前后引起的费米级附近的电子特性和最大功函数（0.15 eV）变化最大，表明C2F5CN与PdSe2单层之间存在很强的相互作用。PdSe2 单层对 C2F5CN 的灵敏度高达 68.61%。因此，PdSe2 单层具有选择性检测 C2F5CN 气体传感材料的潜力，本文的研究结果为开发用于监测 C4F7N 绝缘设备的 PdSe2 单层气体传感传感器提供了理论指导。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.