Improving Photocatalytic activity of (100) and (111) TiO2 nanosheets by coupling with ZrO2 and HfO2 nanosheets; A DFT-U study

In this work, density functional theory was employed to study the enhancement of the photocatalytic efficiency of TiO2 nanosheets by doping it with Zr and Hf atoms and coupling it with ZrO2 and HfO2 nanosheets. The (111) TiO2 was found to be more efficient than the (100) TiO2 nanosheet due to its narrower bandgap and larger specific surface area. Hf doping was found to improve the photocatalytic efficiency of (111) TiO2 nanosheet, whereas Zr doping may lead to limitations. The study also demonstrated that the most effective type II heterojunctions were formed by combining pristine and Zr-doped (101) HfO2 nanosheets with pristine, Zr-, and Hfdoped (111) TiO2 nanosheets.