DFT study on the adsorption and sensing of SF6 byproducts (SO2F2, SO2, SOF2, H2S, and HF) using Sc and Ti decorated BC6N monolayers

Abstract

When high-voltage power circuits that operate frequently lead to sulfur hexafluoride (SF₆) gas deterioration producing hazardous decomposition products. It is essential to detect and remove these gases speedily to maintain the proper functioning of SF₆ circuit breakers. The gas adsorption along with sensing properties of SF₆ decomposition products including SO₂F₂, SO₂, SOF₂, H₂S, and HF on Scandium (Sc) and Titanium (Ti) decorated BC₆N monolayers underwent a computational analysis with density functional theory (DFT). The experimental findings demonstrate that pure BC₆N absorbs gas molecules poorly and releases them swiftly which prevents its usage in sensing technologies. However, when Sc and Ti decorate the material it results in increased adsorption capacity which enables improved gas detection efficiency. The adsorption energy values of Sc-decorated BC₆N span from −0.82 eV to −1.31 eV and Ti-decorated BC₆N exhibits values from −1.00 eV to −1.60 eV. Electronic structure analysis through band structure and work function variations and transport transmission shows Sc-decorated BC₆N demonstrates superior sensitivity although its adsorption energy is lower than Ti-decorated BC₆N. Gas desorption times can be shortened to nanosecond durations through UV irradiation at 297 K and thermal heating at 497 K. Research findings reveal theoretical information about Sc- and Ti-functionalized BC₆N monolayers showing promise as efficient sensing devices for detecting SF₆ decomposition products.