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    Discovery of Fe2P-Type Ti (Zr/Hf) 2O6 Photocatalysts toward Water Splitting 

    Meng, Xiangying; Wang, Lu; Liu, Dongyan; Wen, Xiaohong; Zhu, Qiang; Goddard III, William A.; An, Qi (American Chemical Society, 2016)
    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 ...