The design of high performance photoanode of CQDs/TiO2/WO3 based on DFT alignment of lattice parameter and energy band, and charge distribution

[Display omitted] •CQDs/TiO2/WO3 is designed on the basis of dual alignment and charge distribution.•TiO2 epitaxially grow on WO3 with ~3% lattice mismatch to form heterojunction.•The built-in field of TiO2/WO3 can inhibit bulk recombination with band alignment.•CQDs can extend visible light absorption and shift onset potential cathodically.•PEC water splitting performance of CQDs/TiO2/WO3 has been significantly improved. Photoanode is the key issue for photoelectrocatalytic (PEC) water splitting and organics degradation. However, it always faces several restrictions including severe photocorrosion, low charge separation and transfer efficiencies, poor visible light harvesting, and sluggish interfacial reaction kinetics, which often required a variety of modifications with only low improvements achieved. Herein, a high performance CQDs/TiO2/WO3 photoanode was designed on the basis of density function theory (DFT) alignment of lattice parameters and energy band, and charge distribution. The TiO2/WO3 heterojunction can abate photocorrosion through the hetero-epitaxial growth of TiO2 (001) on WO3 (002) for the lattice mismatch