O 2 activation and CO oxidation on n-p codoped h-BN single-atom catalysts

Abstract

Abstract The O2 activation and CO oxidation behaviors on the n-p codoped hexagonal boron nitride (h-BN) monolayer have been systematically investigated by first-principles calculation. It firstly shows that the stable single-atom catalysts can be formed with the help of stronger electrostatic attraction from the n-type metals (Fe, Cu, Pd, Ag, Ir, Pt, and Au) and p-type C doped h-BN monolayer. Secondly, the obviously elongated O O bond of O2 suggests that it has been well activated on n-p codoped h-BN monolayer. As a prototype example, we check CO oxidation reaction on C/Cu codoped h-BN monolayer and find that the maximum energy barrier of CO oxidation is 0.655 eV by the Eley-Rideal mechanism. Furthermore, the strongly hybridization between Cu 3d and O2 2p orbitals is found to plays a crucial role in the CO oxidation on n-p codoped h-BN monolayer.