DFT study of the adsorption properties and sensitivity of a B2N monolayer toward harmful gases
Rezvan Rahimi, Mohammad Solimannejad, Ashkan Horri
Abstract
In this study, we investigate the adsorption of harmful gases - CO, NO, NO 2 , SO 2 , and O 3 molecules - on a B 2 N monolayer using periodic density functional theory. The adsorption energy values for the CO/B 2 N, NO/B 2 N, NO 2 /B 2 N, SO 2 /B 2 N, and O 3 /B 2 N complexes are determined to be -1.96, -1.39, -1.80, -0.70, and − 2.36 eV, respectively. The B 2 N 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 SO 2 gas. Consequently, the impact of SO 2 gases on the transmission characteristics of the B 2 N 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 B 2 N monolayer in efficiently detecting SO 2 gas. The desorption time for CO, NO, NO 2 , and O 3 molecules is quite long, thereby indicating the remarkable stability of the B 2 N sheet for adsorption of these gases. The current study offer valuable insights for further research into the potential utilization of B 2 N monolayers in long-term monitoring and gas purification applications, specifically in relation to four toxic gases: CO, NO, NO 2 , and O 3 .