Sc doped arsenene as adsorbent for the detection and removal of SF_6 decomposition gases: A DFT study

摘要

Arsenene has two stable allotropes, phosphorene-like puckered structure (?-As) and phosphorene-like buckled structure (?-As), showing potential prospects in gas sensing. In this work, we systematically investigate the pristine and metal-atom-doped arsenene as potential adsorbate candidates of three SF6 decomposition products (SO2, SOF2 and SO2F2) based on first-principles theory. Our results reveal pristine arsenene, ?-As and ?-As, has poor detecting performance due to the relatively weak interaction toward gas molecules. After introducing transition metal dopants (TM = Sc, Ti, V, Cr, Mn, Fe, Co and Ni) on arsenene, Sc doped systems show the strongest structural stability. Analysis results of adsorption energies and electronic properties indicate that Sc doped ?-As monolayer possesses quite strong adsorption behaviors towards SO2 and SOF2, while the similar strong adsorption behaviors are found in Sc doped ?-As for the three gases, which makes it possible to develop monolayer arsenene-based adsorbent to remove the polluted gases in SF6 insulation devices. Therefore, our research shows that Sc doped arsenene is a novel potential adsorbate material that can be used to evaluate SF6 insulation devices? working status.