Functionalization of Monolayer h-BN by a Metal Support for the Oxygen Reduction Reaction

The catalytic activity for the oxygen reduction reaction (ORR) of a hexagonal boron nitride (h-BN) monolayer supported on a Ni(111) surface has been studied theoretically using density-functional theory. It is shown that the Ni(111) support can critically change the chemical and physical properties of defect-free monolayer h-BN, considerably promoting the adsorption of O-2, OOH, OH, and O species, and therefore, it is demonstrated that inert defect-free monolayer h-BN can be functionalized by the metal support and become catalytically active for the ORR. Although simple potential-dependent modeling of the energetics of the ORR on h-BN/Ni(111) indicates the limitation of the ORR process due to the large overpotential, our calculations demonstrate the ability to fiinctionalize inert materials for the ORR and open new ways to design effective Pt-free catalysts for fuel-cell technology.