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Discovery of Fe_2 =P-Type Ti(Zr/Hf)_2O_6 Photocatalysts toward Water Splitting

Meng, Xiangying and Wang, Lu and Liu, Dongyan and Wen, Xiaohong and Zhu, Qiang and Goddard, William A., III and An, Qi (2016) Discovery of Fe_2 =P-Type Ti(Zr/Hf)_2O_6 Photocatalysts toward Water Splitting. Chemistry of Materials, 28 (5). pp. 1335-1342. ISSN 0897-4756. doi:10.1021/acs.chemmater.5b04256.

[img] Crystallographic Info File (CIF) (Information for TiHfO) - Supplemental Material
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[img] Crystallographic Info File (CIF) (Information for TiZrO) - Supplemental Material
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[img] PDF (The crystallographic information of Ti(Zr/Hf)2O6; the elastic constants and modulus of Ti(Zr/Hf)2O6; the phonon dispersion curves at 0 GPa of Fe2P-type ZrO2 and HfO2; the phonon dispersion curves at 0 GPa of Fe2P-type ZrO2 and HfO2; ...) - Supplemental Material
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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.

Item Type:Article
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URLURL TypeDescription ItemSupporting Information
Wang, Lu0000-0001-5263-3123
Goddard, William A., III0000-0003-0097-5716
An, Qi0000-0003-4838-6232
Additional Information:© 2016 American Chemical Society. Received: November 3, 2015. Revised: January 27, 2016. Publication Date (Web): February 11, 2016. This work was financially supported by the Fundamental Research Funds for the Central Universities (N150502002) and National High Technology Research and Development Program of China (Grant No. 2013AA031601). All calculations are performed on the stampede clusters at China Northeastern Super-Computing Center. Q.A. and W.A.G were supported by the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of the U.S. Department of Energy under Award No. DE-SC0004993. Author Contributions: X.M., L.W., and D.L. performed USPEX structure-searching; X.M., L.W., and X.W. calculated properties of the compounds. All authors contributed to data analysis. X.M. and Q.Z. wrote the manuscript with input from all authors. X.M. directed the project. The authors declare no competing financial interest.
Funding AgencyGrant Number
Fundamental Research Funds for the Central UniversitiesN150502002
National High Technology Research and Development Program of China2013AA031601
Joint Center for Artificial PhotosynthesisUNSPECIFIED
Department of Energy (DOE)DE-SC0004993
Issue or Number:5
Record Number:CaltechAUTHORS:20160401-073356309
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Official Citation:Discovery of Fe2P-Type Ti(Zr/Hf)2O6 Photocatalysts toward Water Splitting Xiangying Meng, Lu Wang, Dongyan Liu, Xiaohong Wen, Qiang Zhu, William A. Goddard, III, and Qi An Chemistry of Materials 2016 28 (5), 1335-1342 DOI: 10.1021/acs.chemmater.5b04256
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:65830
Deposited By: Ruth Sustaita
Deposited On:01 Apr 2016 19:52
Last Modified:10 Nov 2021 23:50

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