Pd-doped h-BN monolayer: a promising gas scavenger for SF6 insulation devices

h -BN monolayer as a novel 2D nanomaterial has raised great attention for sensing application in recent years. In this work, we using DFT method investigate the Pd-doping behavior on the pristine h -BN monolayer as well as related adsorption and sensing performance upon three SF 6 decomposed species to explore its sensing potential. Our results indicate that n-typing doping is identified after Pd atom is doped on the h -BN monolayer, forming a novel chemical bond of Pd–N with length of 2.16 Å. The adsorption performance of Pd–BN monolayer upon SF 6 decomposed species is in order as SOF 2 > SO 2 > SO 2 F 2 , with E ad of 0.94, 0.83 and 0.48 eV, respectively. After gas adsorption, the bandgap of Pd–BN monolayer is remarkably changed, making it possible for use of a resistance-type gas sensor. The sensitivity is obtained as − 41.04%, − 108.14% and 2.55% for SO 2 , SOF 2 and SO 2 F 2 systems, respectively, which implies the superior sensing behavior upon SOF 2 at room temperature. Our work is meaningful to propose a novel sensing nanomaterial for detection of SF 6 decomposed species, bridging the distance to evaluate the operation status of SF 6 insulation devices.