First-Principle Study on Adsorption of SF6 Decomposition Components on the g-C3N4
MATERIALS CHINA[ISSN:1674-3962/CN:61-1473/TG]
- Issue:
- 2025年05
- Page:
- 1-9
- Research Field:
- Publishing date:
Info
- Title:
- First-Principle Study on Adsorption of SF6 Decomposition Components on the g-C3N4
- 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
3. Lanzhou University of Technology, School of Materials Science and Engineering, Lanzhou, 730050, China
- Keywords:
- First principles; Graphite phase carbon nitride; Gas adsorption; SF6 decomposition components; Electrostatic potential; Electronic property
- CLC:
- PACS:
- -
- DOI:
- -
- DocumentCode:
- 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) on SF6 decomposition gases (H2S, SO2, SOF2 and SO2F2) were studied based on first principles. The evolution laws and mechanisms of adsorption energy, electrostatic potential,differential charge, LUMO and 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 effect of g-C3N4 on SO2, SOF2 and SO2F2 wass significantly better than that of H2S.The LUMO-HOMO energy levels of adsorption systems were higher than that of gas molecules, and the adsorption systemes were tended to be stable after adsorbing gas molecules. After adsorption of SO2F2, g-C3N4 has electron transfer towards SO2F2 molecule, and the interaction between neighboring atoms was relatively stronger, which tended to chemisorption. The difficulty of desorption after gas adsorption reaction was SO2, H2S, SOF2, SO2F2 in order. The work function calculation showed that g-C3N4 had enhanced electron binding ability after adsorption of gas molecules. However, there were differences in binding ability. Therefore, it has high selectivity for SF6 decomposition characteristic gases for detection. This study can provide a theoretical basis for the application of g-C3N4 in the detection of SF6 decomposition characteristic components.
Last Update: 2025-04-27