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It is of great significance to thoroughly explore the interface charge extraction and migration in heterojunction systems, which could guide us to synthesize higher-efficiency photocatalytic materials. A novel noble-metal-free doped Z-scheme NiO@BiOCl heterojunction was found in this work. The corresponding heterostructure, interface electron extraction, and electron migration were investigated via first-principles calculation. 5,5′-dimethyl-1-pyrroline-N-oxide (DMPO) spin-trapping electron spin resonance (ESR) and time-resolved photoluminescence (TRPL) tests were implemented to confirm the calculation results, which showed that electrons and holes stayed in the NiO (100) facet and BiOCl (110) facet, respectively. Owing to the large chemical potential of 2.40 V (vs ENHE) for the BiOCl valence-band hole, it possessed super activity to oxidize water into hydroxyl radicals or molecular oxygen. We hope this promising multifunctional photocatalytic material, therefore, NiO@BiOCl can be applied in advanced treatment of organic wastewater and oxygen production from photolysis water.

Insights into Interface Charge Extraction in a Noble-Metal-Free Doped Z-Scheme NiO@BiOCl Heterojunction