Efficient surface defect engineering in boron nitride for advanced photocatalytic applications: DFT analysis, strategies, and catalytic performance

Abstract

Boron Nitride, a typical 2D wide-bandgap material formerly considered chemically inert, has now been transformed into a versatile photocatalytic material due to the tunable function of surface defects. In this critical review, we evaluate the properties, formation, and function of the surface defects in BN, focusing on the influence of surface defects on the photo-degradation and photocatalysis performance for the solar-to-fuel conversion. The major classes of defects have been classified, including native vacancies, n-dopants, structural perturbations, and topological manifold generations. This lends insight into their impact on charge carrier behavior, electronic structure, and interfacial chemistry based on experiment and first-principle theory. The relationship of these defects with photocatalytic performance is addressed over a broad range of signature reactions such as H2 evolution, CO2 reduction, pollutant degradation, and N2 fixation. Finally, emerging strategies such as atomic-scale defect modulation, machine learning design, and defect-mediated heterojunctions have been explored for the BN-based photocatalysts. The present contribution thus brings together the established knowledge and paves the way for the future of defect-based boron nitride systems for sustainable photochemical applications.