Catalytic Functionalization of Hexagonal Boron Nitride for Oxidation and Epoxidation Reactions by Molecular Oxygen

The mechanism of catalytic oxidation of carbon monoxide and epoxidation of ethylene by molecular oxygen adsorbed on the carbon-doped hexagonal boron nitride (h-BN) is investigated theoretically. The energy profiles and the dependence of the activation barriers on the distance between the doped carbon atoms are analyzed. It is shown that the considered oxidation and epoxidation reactions can occur not only on the B atom sites in the close vicinity to the C dopant but also at relatively large distances from the C dopant. Therefore, CB/h-BN possesses many active sites, and it is possible to achieve a wide activation area (∼5.0 Å from the doped C) of the catalyst at a small concentration of C. The results of calculations demonstrate that the reaction intermediates along these reaction pathways are slightly destabilized with an increase in the distance from the doped C atom; however, the reaction barriers remain mainly intact. Therefore, C doping of h-BN is a highly promising way for catalytic functionalization of the inert h-BN-based materials for oxidation and epoxidation reactions by molecular oxygen.