Generated photocatalytic performance of h-BN sheet by coupling with reduced graphene oxide/fluorid: A DFT study

First-principles calculation based on density functional theory (DFT) was used to investigate the geometry structure and electronic properties of hexagonal boron nitride (h-BN) by coupling with reduced graphene oxide (RGO) or graphene fluorid (RGF), which generated photocatalytic performance in this work. The theoretical findings could provide valuable information for thoroughly understanding the molecular mechanism of the exceptionally photoactive performance of h-BN/RGO(F) composites compared to the h-BN sheet.272