First-Principle Study of Rh-Doped Nitrogen Vacancy Boron Nitride Monolayer for Scavenging and Detecting SF₆...

The scavenging and detection of sulfur hexafluoride (SF₆) decomposition products (SO₂, H₂S, SO₂F₂, SOF₂) critically matters to the stable and safe operation of gas-insulated switchgear (GIS) equipment. In this paper, the Rh-doped nitrogen vacancy boron nitride monolayer (Rh-VNBN) is proposed as a gas scavenger and sensor for the above products. The computational processes are applied to investigate the configurations, adsorption and sensing processes, and electronic properties in the gas/Rh-VNBN systems based on the first-principle calculations. The binding energy (E_b) of the Rh-VNBN reaches -8.437 eV, while the adsorption energy (E_ad) and band gap (BG) indicate that Rh-VNBN exhibits outstanding adsorption and sensing capabilities. The density of state (DOS) analysis further explains the mechanisms of adsorption and sensing, demonstrating the potential use of Rh-VNBN in sensors and scavengers of SF₆ decomposition products. This study is meaningful as it explores new gas scavengers and sensors of SF₆ decomposition products to allow the operational status assessment of GIS equipment.