Effect of oxygen vacancy concentration on the photocatalytic hydrogen evolution performance of anatase TiO2: DFT and experimental studies

Oxygen vacancies (OVs) are important for changing the geometric and electronic structure as well chemical properties of anatase TiO2. In this work, we performed a density functional theory (DFT) calculation on catalytic performance TiO2 (101) with different numbers OVs. A comparison measured XRD results simulated ones demonstrates that OVs can cause changes in crystal structure. The (Mulliken charges, band structure, partial states) water splitting surfaces were investigated function oxygen vacancy concentration. show introduction forms impurity levels below conduction Ti 3d orbitals, through which electrons gradually transit from VB to CB. However, when concentration is too high, maximum electron transition energy increases promotion effect weakened. This work would provide more enlightenment information design defective higher photocatalytic activity.