文章信息/Info

Title:

First-Principles Study on Adsorption of SF6 Decomposition Components on the g-C3N4

文章編號:

1674-3962(2025)05-0499-06

作者:

霍浩; 劉冰冰; 郭富強; 宋典; 孟雄鳳; 包艷艷; 李小強

1. 國網甘肅省電力公司超高壓公司，甘肅 蘭州 730070 2. 國網甘肅省電力公司電力科學研究院，甘肅 蘭州 730070 3. 蘭州理工大學材料科學與工程學院，甘肅 蘭州 730050

Author(s):

HUO Hao;  LIU Bingbing;  GUO Fuqiang;  SONG Dian;  MENG Xiongfeng;  BAO Yanyan;  LI Xiaoqiang

1. Ultra High Voltage Company, State Grid Gansu Electric Power Company, Lanzhou 730070, China 2. Power Research Institute, State Grid Gansu Electric Power Company, Lanzhou 730070, China et al.

關鍵詞:

SF6分解組分; 氣體吸附; 第一性原理; 石墨相氮化碳; 靜電勢; 電子性質

Keywords:

SF6 decomposition components;  gas adsorption;  first-principles;  graphitic carbon nitride (g-C3N4);  electrostatic potential;  electronic property

分類號:

TP212;TM213

DOI:

10.7502/j.issn.1674-3962.202410001

文獻標志碼:

A

摘要:

開發性能優異的氣敏材料是準確檢測SF6分解特征組分，評估電氣設備運行情況的有效策略之一。基于第一性原理研究石墨相氮化碳（g-C3N4）對SF6分解特征氣體H2S、SO2、SOF2和SO2F2的吸附特性，系統探究g-C3N4吸附氣體分子前后體系吸附能、差分電荷、靜電勢、LUMO/HOMO軌道、電子性質及功函數的演化規律。結果表明：g-C3N4對SO2、SOF2和SO2F2的吸附效果顯著優于對H2S；吸附SO2F2后g-C3N4朝向氣體分子轉移電子，且臨近原子間相互作用強烈，傾向于化學吸附；各吸附體系的LUMO/HOMO能級均大于氣體分子的能級，g-C3N4吸附氣體分子后吸附體系趨于穩定；氣體吸附反應發生后解吸的難易程度依次為SO2、H2S、SOF2、SO2F2；功函數計算表明g-C3N4吸附各氣體分子后束縛電子的能力有所增強，但各體系束縛能力存在差異，使g-C3N4具備準確檢測SF6分解特征氣體的選擇性。本研究可為g-C3N4在SF6分解特征組分檢測領域的應用提供理論基礎。

Abstract:

Developing gas sensitive materials with excellent performance is one of the effective strategies to accurately detect SF6 decomposition characteristic components and evaluate the operation of electrical equipment. The adsorption properties of graphitic carbon nitride (g-C3N4) for SF6 decomposition gases (H2S, SO2, SOF2 and SO2F2) were studied based on first�瞤rinciples. The evolution laws of adsorption energy, differential charge, electrostatic potential, LUMO/HOMO orbitals, electronic properties and work function of g-C3N4 before and after adsorption of gas molecules were systematically investigated. The results showed that the adsorption effects of g-C3N4 for SO2, SOF2 and SO2F2 were significantly better than that for H2S. After adsorption of SO2F2, g-C3N4 had electron transfer towards SO2F2 molecule, and the interaction between neighboring atoms was relatively stronger, which tended to chemisorption. The LUMO/HOMO energy levels of adsorption systems were higher than that of gas molecules, and the adsorption systems tended to be stable after adsorbing gas molecules. The desorption difficulty after gas adsorption reaction was SO2,H2S, SOF2, SO2F2 in order. The work function calculation result showed that g�睠3N4 had enhanced electron binding ability after adsorption of gas molecules, however, there were differences in binding ability. Therefore, g-C3N4 has high selectivity for SF6 decomposition characteristic gases detection. This study can provide a theoretical basis for the application of g-C3N4 in the detection of SF6 decomposition characteristic components.