Improvement of Halogen Photocatalytic Performance on BiOX/Bi2WO6 (X = Cl, Br, I) Heterostructure: A First-Principles Theoretical Study

Applying semiconductor photocatalysts in photocatalysis requires expanding the photocatalytic activity throughout the visible light range to increase charge transfer efficiency. Using a first-principles approach, we investigated the impact of halogens on the photocatalytic performance of the BiOX/Bi2WO6 (X = Cl, Br, I) composite materials. We investigated the interaction between the surface of BiOX (X = Cl, Br, I) (001) and Bi2WO6 (010). BiOBr is the best option for the most notable enhancement of Bi2WO6, while all BiOX (X = Cl, Br, I) can enhance the photocatalytic performance of Bi2WO6. Due to the fundamental differences in their photocatalytic activity, the matching of the band structures of BiOX and Bi2WO6 efficiently separates photo-generated charges. This research clarifies the apparent variations in the photocatalytic activity of BiOX/Bi2WO6 heterojunctions with various halogens, and provides instructions for making effective heterojunction photocatalysts. The heterojunction structure's capacity to significantly reduce the recombination of photo-induced holes and electrons on our composite materials is what accounts for this outstanding photocatalytic performance. It offers fresh perspectives for creating semiconductor photocatalysts based on Bi2WO6 and serves as a guide for creating effective materials.