Enhancing gas adsorption properties of borophene by embedding transition metals

Abstract

Synthesis of two dimensional (2D) monolayer of boron, called borophene has added a new potential material. We explore the gas adsorption properties of borophene by performing a series of first principles calculations using density functional theory (DFT). The generalized gradient approximation (GGA) as parameterized by Perdew-Burke-Ernzerhof (PBE) is employed in the form of exchange correlation functional. Gas adsorption properties of borophene have been investigated in terms of adsorption energy of adsorbed gas (CO, NO, CO2, NO2, H2S, and NH3) molecules. Calculated negative value of adsorption energy indicates strong adsorbing feature. Further, to enhance gas adsorption property, transition metal (TM) atom has been embedded into borophene. Interestingly, the adsorption energies for TM embedded borophene were predicted lower in comparison to pure borophene thus improves gas adsorption properties. We have predicted that physisorption process followed by gases while adsorbing over borophene sheet. To understand bonding between borophene and adsorbed gas molecules, Bader charge calculations have been performed. The incorporation of TM atoms introduce magnetic character into borophene. Our theoretical predictions may motivate experimentalists to grow borophene based gas sensors and spintronic devices.