h-BN Monolayer on the Ni(111) Surface: A Potential Catalyst for Oxidation

The hexagonal boron nitride (h-BN) is traditionally considered to be inert. In sharp contrast to the inert behavior of free-standing hexagonal boron nitride (h-BN), we propose the catalytic property of h-BN monolayer on Ni(111) substrate using first-principles density functional theory investigation. The interaction of O2 molecule with the h-BN/Ni(111) substrate results in nondissociative adsorption of the molecule along with elongation of the O–O bond. This can be considered as the activated state of the O2 molecule. Further interaction of this complex viz O2–h-BN/Ni(111) with an incoming CO molecule leads to the spontaneous formation of CO2. Interestingly, the CO adsorption on the h-BN/Ni(111) substrate was found to be unfavorable, thereby implying the oxidation of CO selectively through Eley–Rideal (ER) mechanism.