Work

A striking interfacial interaction between Cu2O and black phosphorus boosts solar-to-hydrogen conversion

Year: 2025

Type: article

Abstract: We designed a high-performance photocatalyst by a selective in situ growth of Cu 2 O nanoparticles (NP) on the surface of black phosphorus (BP) nanosheets. Our ad-hoc procedure for generating Cu 2 O-BP nanohybrids, counting on a careful choice of the reducing agents and the reaction conditions, ensured the unaltered integrity of BP nanosheets and prevented the over-oxidation to Cu(II) or the reduction to Cu(0). Additionally, an improved ambient stability of BP was ascertained once embedded in the Cu 2 O-BP nanohybrid. By integrating the latter with TiO 2 NPs, a new ternary photocatalyst was obtained, outperforming pristine TiO 2 in the photocatalytic hydrogen production rate more than one hundred times. Next to the characterization of the materials, an in-depth study of the newly created interfaces, Cu 2 O-BP and TiO 2 –Cu 2 O-BP, was carried out at the multiscale atomistic level by joining quantum chemistry and classical reactive molecular dynamics simulations, allowing an explicit evaluation of the electronic band alignment and the investigation of Cu 2 O NPs formation and interfacial H 2 evolution.

Source: International Journal of Hydrogen Energy

DOI: 10.1016/j.ijhydene.2025.152071