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Sci Rep. 2017 Jan 18;7:40882. doi: 10.1038/srep40882.

Intrinsic Defects and H Doping in WO3.

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King Abdullah University of Science and Technology (KAUST), Physical Science and Engineering Division (PSE), Thuwal 23955-6900, Saudi Arabia.
Institute of Nanoscience and Nanotechnology (INN), National Center for Scientific Research Demokritos, 15310 Aghia Paraskevi, Athens, Greece.
Department of Chemical Engineering, University of Patras, 26504, Patras, Greece.
Department of Materials, Imperial College, London, SW7 2AZ, United Kingdom.
Faculty of Engineering, Environment and Computing, Coventry Universidsaseet, Coventry CV1 5FB, United Kingdom.


WO3 is widely used as industrial catalyst. Intrinsic and/or extrinsic defects can tune the electronic properties and extend applications to gas sensors and optoelectonics. However, H doping is a challenge to WO3, the relevant mechanisms being hardly understood. In this context, we investigate intrinsic defects and H doping by density functional theory and experiments. Formation energies are calculated to determine the lowest energy defect states. O vacancies turn out to be stable in O-poor environment, in agreement with X-ray photoelectron spectroscopy, and O-H bond formation of H interstitial defects is predicted and confirmed by Fourier transform infrared spectroscopy.

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