C5F10O分解气体在Cu修饰NiS2表面的吸附机理研究

Research on Adsorption Mechanism of C5F10O Decomposition Gas on Cu-modified Monolayer NiS2

摘要:

文中利用第一性原理研究了Cu修饰单层NiS2 (Cu-NiS2)对5种C5F10O分解组分的吸附和传感性能，以探索其在C5F10O绝缘装置运行状态评估领域的应用潜力。通过对各吸附体系的吸附参数研究发现：Cu-NiS2对C2F6O3分子表现为化学吸附，吸附能为-1.05 eV，而对C3F6、CF2O、C2F6和CF4分子表现为物理吸附。通过对各吸附体系的电子性能以及气敏恢复特性分析发现：Cu-NiS2对C3F6或CF2O气体的传感性能较好，且在室温下恢复性能较佳，因此具备开发为C3F6或CF2O气体传感器的巨大潜力；相反的，由于Cu-NiS2对C2F6和CF4的传感性能较差，因此无法实现这两种气体的高灵敏检测。此外，尽管Cu-NiS2对C2F6O3的传感性能极佳，但其较长的恢复特性决定了只能实现对该气体的单次检测，无法实现长期稳定使用。依据仿真研究结果提出了一种用于电力系统故障诊断的新型气敏传感材料,即Cu-NiS2，该传感材料对于评估C5F10O绝缘装置的运行状态具有重要意义。

Abstract:

The adsorption and sensing properties of Cu-modified monolayer NiS2 (Cu-NiS2) for five C5F10O decomposition components are studied by first-principles to explore its application potential in the field of evaluation of operating status of C5F10O insulation devices. Through the study of adsorption parameters of each adsorption system, it is found that Cu-NiS2 exhibits chemical adsorption on C2F6O3 molecules with an adsorption energy of -1.05 eV, while it exhibits physical adsorption on C3F6, CF2O, C2F6 and CF4 molecules. Through the analysis of electronic properties and gas sensitivity recovery characteristics of each adsorption system, it is found that Cu-NiS2 has better sensing performance for C3F6 or CF2O gas, and has better recovery performance at room temperature, so it has a great potential to be developed as a C3F6 or CF2O gas sensor. On the contrary, due to the poor sensing performance of Cu-NiS2 for C2F6 and CF4, high-sensitivity detection of these two gases cannot be achieved. In addition, although Cu-NiS2 has excellent sensing performance for C2F6O3, its long recovery characteristics determines that it can only achieve a single detection of the gas, and cannot achieve the long-term stable use. According to theoretical simulation research, Cu-NiS2 as a new type of gas-sensing material for power system fault diagnosis is proposed, which is of great significance for evaluating the operating status of C5F10O insulation devices.