Fe-doped TiO2 was synthesized by the direct microwave–hydrothermal method.
The VB positions of Fe-doped TiO2 shifted to negative region in DFT calculations.
TiO2 heavily doped with Fe (0.5%) presented the highest H2-production performance.
The H2 production of Fe-doped TiO2 was enhanced up to 10.95 渭mol h−1.