First-principles studies on α-Fe2O3 surface slabs and mechanistic elucidation of a g-C3N4/α-Fe2O3 heterojunction

Abstract

First-principles calculations were carried out to explore the surface energies and electronic properties of α-Fe₂O₃ surface slabs. Further, to enhance the photocatalytic activity of Fe₂O₃, an alternative effective strategy was to examine Fe₂O₃-based heterostructures.