DFT Insight to Ag<sub>2</sub>O Modified InN as SF<sub>6</sub>-N<sub>2</sub> Mixture Decomposition Components Detector

oleh: Haibo Dong, Wenjun Li, Muhammad Junaid, Zhuo Lu, Hao Luo, Weihu Sun

Format: Article
Diterbitkan: MDPI AG 2022-08-01

Deskripsi

In gas-insulated switchgear (GIS), partial discharge (PD) can be monitored by detecting sulfur hexafluoride-nitrogen (SF<sub>6</sub>-N<sub>2</sub>) decomposition components. In this paper, silver oxide (Ag<sub>2</sub>O) modification was introduced to improve the gas-sensing properties of graphene-like indium nitride (InN). The adsorption process of NO<sub>2</sub>, SO<sub>2</sub>F<sub>2</sub>, SOF<sub>2</sub> and SOF<sub>4</sub> on Ag<sub>2</sub>O-InN was simulated based on the first principles calculation and density functional theory (DFT). The gas sensing mechanism was revealed by density of states theory and molecular orbital theory. It is found that Ag<sub>2</sub>O doping greatly improves the adsorption properties of InN to NO<sub>2</sub> and SOF<sub>2</sub> molecules. The adsorption capacity of Ag<sub>2</sub>O-InN to the four gas molecules is: NO<sub>2</sub> > SOF<sub>2</sub> > SOF<sub>4</sub> > SO<sub>2</sub>F<sub>2</sub>. All adsorptions can proceed spontaneously, and the gas molecules are electron donors and Ag<sub>2</sub>O-InN is an electron acceptor. Through the analysis of recovery time, it is found that NO<sub>2</sub> is difficult to desorb from the substrate due to the significant adsorption energy of −2.201 eV, while SOF<sub>4</sub>, SOF<sub>2</sub> and SO<sub>2</sub>F<sub>2</sub> have a moderate adsorption energy of −0.185 eV, −0.754 eV and 0.173 eV and extremely short desorption time. The conductivity of the whole system changed after these four gases were adsorbed on the Ag<sub>2</sub>O-InN monolayer. In summary, Ag<sub>2</sub>O-InN can be used as NO<sub>2</sub> adsorbent and gas sensors to detect SOF<sub>4</sub>, SOF<sub>2</sub> and SO<sub>2</sub>F<sub>2</sub>. This paper provides a method for on-line monitoring of partial discharge in GIS.