Long Range Functionalization of h-BN Monolayer by Carbon Doping

Adsorption and catalytic activation of the molecular oxygen on the hexagonal boron nitride (h-BN) monolayer doped with carbon atom have been studied theoretically using density functional theory. It is demonstrated that C doping in B position of h-BN (C-B@h-BN) produces n-type semiconductor BN material with noticeable catalytic activity for O-2 activation in the large area extended far away from the C impurity. The adsorption energy of O2 on CB@h-BN decreasing slowly with the increase in distance from the CB defect, while O2 remains highly activated. No such effect is observed for monolayer h-BN doped with different atoms of group III, IV and V and transition-metal elements, such as B, N, Al, Si, Ge, Ni, Pt, Pd, and Au, where O-2 adsorbs only in the close vicinity of the dopant. It is shown that even small concentration of C dopants can functionalize the large surface area of monolayer BN making it promising catalytic material for oxygen activation and oxygen reduction reaction.