DFT study of the adsorption properties and sensitivity of a B2N monolayer toward harmful gases

Abstract

In this study, we investigate the adsorption of harmful gases - CO, NO, NO2, SO2, and O3 molecules - on a B2N monolayer using periodic density functional theory. The adsorption energy values for the CO/B2N, NO/B2N, NO2/B2N, SO2/B2N, and O3/B2N complexes are determined to be -1.96, -1.39, -1.80, -0.70, and − 2.36 eV, respectively. The B2N monolayer has the ability to adsorb harmful gas molecules, even in humid air, and displays favorable adsorption energy and standard recovery time when exposed to SO2 gas. Consequently, the impact of SO2 gases on the transmission characteristics of the B2N monolayer has been assessed through current-voltage analysis. These findings are of great importance as they serve to demonstrate the remarkable sensing capabilities of a B2N monolayer in efficiently detecting SO2 gas. The desorption time for CO, NO, NO2, and O3 molecules is quite long, thereby indicating the remarkable stability of the B2N sheet for adsorption of these gases. The current study offer valuable insights for further research into the potential utilization of B2N monolayers in long-term monitoring and gas purification applications, specifically in relation to four toxic gases: CO, NO, NO2, and O3.