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dc.contributor.authorZhu, Jiajie
dc.contributor.authorVasilopoulou, Maria
dc.contributor.authorDavazoglou, Dimitris
dc.contributor.authorKennou, Stella
dc.contributor.authorChroneos, Alexander
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2017-01-22T10:45:41Z
dc.date.available2017-01-22T10:45:41Z
dc.date.issued2017-01-18
dc.identifier.citationZhu J, Vasilopoulou M, Davazoglou D, Kennou S, Chroneos A, et al. (2017) Intrinsic Defects and H Doping in WO3. Scientific Reports 7: 40882. Available: http://dx.doi.org/10.1038/srep40882.
dc.identifier.issn2045-2322
dc.identifier.doi10.1038/srep40882
dc.identifier.urihttp://hdl.handle.net/10754/622712
dc.description.abstractWO3 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.
dc.description.sponsorshipThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
dc.publisherSpringer Nature
dc.relation.urlhttp://www.nature.com/articles/srep40882
dc.rightsThis work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.titleIntrinsic Defects and H Doping in WO3
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalScientific Reports
dc.eprint.versionPublisher's Version/PDF
dc.contributor.institutionInstitute of Nanoscience and Nanotechnology (INN), National Center for Scientific Research Demokritos, 15310 Aghia Paraskevi, Athens, Greece
dc.contributor.institutionDepartment of Chemical Engineering, University of Patras, 26504, Patras, Greece
dc.contributor.institutionDepartment of Materials, Imperial College, London, SW7 2AZ, United Kingdom
dc.contributor.institutionFaculty of Engineering, Environment and Computing, Coventry Universidsaseet, Coventry CV1 5FB, United Kingdom
kaust.personZhu, Jiajie
kaust.personSchwingenschlögl, Udo
refterms.dateFOA2018-06-13T13:54:35Z
dc.date.published-online2017-01-18
dc.date.published-print2017-12


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This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
Except where otherwise noted, this item's license is described as This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/