[1]霍浩,刘冰冰,郭富强,等.g-C3N4对SF6分解组分吸附的第一性原理研究[J].中国材料进展,2025,44(05):001-9.
　HUO Hao,LIU Bingbing,GUO Fuqiang,et al.First-Principle Study on Adsorption of SF6 Decomposition Components on the g-C3N4[J].MATERIALS CHINA,2025,44(05):001-9.
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g-C3N4对SF6分解组分吸附的第一性原理研究()
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中国材料进展[ISSN:1674-3962/CN:61-1473/TG]

卷:
44
期数:
2025年05
页码:
001-9
栏目:
出版日期:
2025-05-30

文章信息/Info

Title:
First-Principle Study on Adsorption of SF6 Decomposition Components on the g-C3N4
作者:
霍浩; 刘冰冰; 郭富强; 宋典; 孟雄凤; 包艳艳; 李小强
1.国网甘肃省电力公司超高压公司，兰州 730070 2. 国网甘肃省电力公司电力科学研究院，甘肃 兰州，730070 3. 兰州理工大学材料科学与工程学院，甘肃 兰州，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 3. Lanzhou University of Technology, School of Materials Science and Engineering, Lanzhou, 730050, China
关键词:
第一性原理; 石墨相氮化碳; 气体吸附; SF6分解组分; 静电势; 电子性质
Keywords:
First principles;  Graphite phase carbon nitride;  Gas adsorption;  SF6 decomposition components;  Electrostatic potential;  Electronic property
文献标志码:
A
摘要:
开发性能优异的气敏材料是准确检测SF6分解特征组分，评估电气设备运行情况的有效策略之一。本文基于第一性原理研究石墨相氮化碳（g-C3N4）对SF6分解特征气体H2S、SO2、SOF2和SO2F2的吸附特性。系统探究g-C3N4吸附气体分子前后体系吸附能、静电势、差分电荷、LUMO和HOMO轨道、电子性质及功函数的演化规律和机制。结果表明：g-C3N4对SO2、SOF2和SO2F2的吸附效果显著优于H2S；各吸附体系的LUMO-HOMO能级均大于气体分子的能级，g-C3N4吸附气体分子后吸附体系趋于稳定；吸附SO2F2后g-C3N4朝向气体分子转移电子，且临近原子间相互作用强烈，倾向于化学吸附；气体吸附反应发生后解吸的难易程度依次为SO2、H2S、SOF2、SO2F2；功函数计算表明g-C3N4吸附各气体分子后束缚电子的能力有所增强，但束缚能力存在差异，具备准确检测SF6分解特征气体的选择性。本研究可为g-C3N4在SF6分解特征组分检测领域的应用提供理论基础。
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.
更新日期/Last Update: 2025-04-27