Degradation and adsorption of SF6 decomposition components using AlN nanocones: a combined DFT and ab initio molecular dynamics study

Abstract

Aluminum nitride nanocones (AlNNCs) are highly valuable for industrial applications due to their high surface area and chemical stability. In gas-insulated switchgear (GIS), SF₆ decomposition produces byproducts like SO₂, SOF₂, and SO₂F₂, usually due to insulation flaws and partial discharge. Studying the removal of these byproducts is crucial for ensuring the reliability and security of electrical equipment, aiding in fault diagnosis and mitigating environmental impacts. This study uses a combination of Density Functional Theory (DFT) and Ab Initio Molecular Dynamics (AIMD) to investigate the adsorption and degradation of SO₂, SOF₂, and SO₂F₂ on the AlNNC. The selectivity of the three gases on AlNNCs is evaluated, and structural and electronic property analyses of the systems are conducted. Observations indicate that the sidewall of the AlNNC plays a significant role in adsorbing SO₂ and degrading both SOF₂ and SO₂F₂. In comparison to other gases, SO₂F₂ showcased the highest level of selectivity. The study revealed strong evidence of highly potent electron-donating properties from AlNNC complexes' sidewalls. This research provides valuable insights into the role of AlNNCs in mitigating SF₆ decomposition byproducts. It aims to shed light on the potential application of AINNCs in improving the safety and sustainability of electric systems, as well as in developing more efficient control methods.