Computational exploration of borophane-supported single transition metal atoms as potential oxygen reduction and evolution electrocatalysts

Novel monolayer-boron (borophene) is a recent addition to the family of 2D materials. In particular, full surface hydrogenation of triangular borophene (borophane (BH)) to passivate empty p orbitals in boron is identified as producing a new stable 2D material that possesses direction-dependent Dirac cones similar to graphene. By a series of density functional theory (DFT) computations, we investigated the potential of single transition metal atoms supported on borophane with vacancies (the TM-BH system) as an efficient ORR/OER electrocatalyst for applications in renewable energy technologies. In TM-BH systems, the coupling of d-orbitals of the TM dopant with the p-orbitals of surrounding boron atoms results in an increase in the density of states near the Fermi-level generating active sites to facilitate the ORR/OER via an efficient four-electron transfer mechanism. Among the considered …