Adsorption and inactivation of pollutant molecules on the hexagonal Borophene/Al(111) superstructure

Abstract

The Borophene deposited on Al(111) substrates presents a hexagonal lattice configuration – known as honeycomb –. Due to the outstanding surface reactivity of two-dimensional honeycomb materials, they have been considered promising candidates for gas sensor devices. In this work, we assess the feasibility of using borophene/Al(111) as a sensing device for pollutant molecules like nitrogen dioxide (NO2), nitric oxide (NO), carbon dioxide (CO2), carbon monoxide (CO), sulfur dioxide (SO2), and dimethyl sulfoxide (DMSO). Our results show that borophene/Al(111) is a good gas-trapping agent. It can also dissociate the toxic molecules into their atomic components, which are incorporated into the borophene structure. Almost all pollutant molecules were successfully inactivated, except CO2, which remained physically adsorbed on the sheet. Electrostatic potential maps help examine the surface evolution along the adsorption and inactivation process. Our results indicate that the borophene/Al(111) superstructure is suitable for environmental remediation.