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

Intrinsic Defects and H Doping in WO3.

Author information

1
King Abdullah University of Science and Technology (KAUST), Physical Science and Engineering Division (PSE), Thuwal 23955-6900, Saudi Arabia.
2
Institute of Nanoscience and Nanotechnology (INN), National Center for Scientific Research Demokritos, 15310 Aghia Paraskevi, Athens, Greece.
3
Department of Chemical Engineering, University of Patras, 26504, Patras, Greece.
4
Department of Materials, Imperial College, London, SW7 2AZ, United Kingdom.
5
Faculty of Engineering, Environment and Computing, Coventry Universidsaseet, Coventry CV1 5FB, United Kingdom.

Abstract

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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