Discovery of Fe2P-Type Ti (Zr/Hf) 2O6 Photocatalysts toward Water Splitting
No Thumbnail Available
Authors
Meng, Xiangying
Wang, Lu
Liu, Dongyan
Wen, Xiaohong
Zhu, Qiang
Goddard III, William A.
An, Qi
Issue Date
2016
Type
Citation
Language
Keywords
Alternative Title
Abstract
We report the discovery of Fe_2P-type TiO_2-based photocatalysts, TiZr_2O_6 and TiHf_2O_6, through first-principle calculations. Appearing as the solid solutions of TiO_2 and Zr(Hf)O_2 at 150 GPa, Ti (Zr/Hf)_2O_6 unit cells are constructed by replacing two Ti atoms with Zr or Hf atoms in the pure Fe_2P-type TiO_2 lattice. The two compounds are mechanically and dynamically stable at ambient conditions. The electronic structure calculations predict direct bandgaps of 2.29 and 2.65 eV for TiZr_2O_6 and TiHf_2O_6, respectively. Significant evidence in the electronic properties prove both TiZr_2O_6 and TiHf_2O_6 to be attractive photocatalysts in the visible light region, but TiZr_2O_6 is more promising in the application of hydrogen generation by water splitting. Thus, instead of element doping, we narrow the bandgap of TiO_2 by developing intrinsic stable semiconductors from scratch. The rational design in this work of predicting high-pressure phases and stabilizing them open a way for prompting photoelectrochemical activities of photocatalysts.
Description
Citation
Publisher
American Chemical Society
License
In Copyright
Journal
Volume
Issue
PubMed ID
ISSN
0897-4756