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dc.contributor.authorSalawu, Omotayo Akande
dc.contributor.authorChroneos, Alexander
dc.contributor.authorVasilopoulou, Maria
dc.contributor.authorKennou, Stella
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2017-01-02T09:28:34Z
dc.date.available2017-01-02T09:28:34Z
dc.date.issued2016
dc.identifier.citationAkande SO, Chroneos A, Vasilopoulou M, Kennou S, Schwingenschlögl U (2016) Vacancy formation in MoO3: hybrid density functional theory and photoemission experiments. J Mater Chem C 4: 9526–9531. Available: http://dx.doi.org/10.1039/c6tc02571d.
dc.identifier.issn2050-7526
dc.identifier.issn2050-7534
dc.identifier.doi10.1039/c6tc02571d
dc.identifier.urihttp://hdl.handle.net/10754/622492
dc.description.abstractMolybdenum oxide (MoO3) is an important material that is being considered for numerous technological applications, including catalysis and electrochromism. In the present study, we apply hybrid density functional theory to investigate O and Mo vacancies in the orthorhombic phase. We determine the vacancy formation energies of different defect sites as functions of the electron chemical potential, addressing different charge states. In addition, we investigate the consequences of defects for the material properties. Ultraviolet photoemission spectroscopy is employed to study the valence band of stoichiometric and O defective MoO3. We show that O vacancies result in occupied in-gap states.
dc.description.sponsorshipThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
dc.publisherRoyal Society of Chemistry (RSC)
dc.relation.urlhttp://pubs.rsc.org/en/Content/ArticleLanding/2016/TC/C6TC02571D
dc.titleVacancy formation in MoO3: hybrid density functional theory and photoemission experiments
dc.typeArticle
dc.contributor.departmentMaterials Science and Engineering Program
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.identifier.journalJ. Mater. Chem. C
dc.contributor.institutionDepartment of Materials, Imperial College, London SW7 2AZ, UK
dc.contributor.institutionFaculty of Engineering and Computing, Coventry University, Priory Street, Coventry CV1 5FB, UK
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, Greece
kaust.personSalawu, Omotayo Akande
kaust.personSchwingenschlögl, Udo


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