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First-Principle Study of Rh-Doped Nitrogen Vacancy Boron Nitride Monolayer for Scavenging and Detecting SF 6 Decomposition Products

: The scavenging and detection of sulfur hexaﬂuoride (SF 6 ) decomposition products (SO 2 , H 2 S, SO 2 F 2 , SOF 2 ) 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 SF 6 decomposition products. This study is meaningful as it explores new gas scavengers and sensors of SF 6 decomposition products to allow the operational status assessment of GIS equipment.