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dc.contributor.authorKumaravel, Vignesh
dc.contributor.authorRhatigan, Stephen
dc.contributor.authorMathew, Snehamol
dc.contributor.authorMichel, Marie Clara
dc.contributor.authorBartlett, John
dc.contributor.authorNolan, Michael
dc.contributor.authorHinder, Steven J.
dc.contributor.authorGascó, Antonio
dc.contributor.authorRuiz-Palomar, César
dc.contributor.authorHermosilla, Daphne
dc.contributor.authorPillai, Suresh C.
dc.identifier.citationKumaravel, V., Rhatigan, S., Mathew, S., Michel, M.C., Bartlett, J., Nolan, M., Hinder, S.J., Gascó, A., Ruiz-Palomar, C., Hermosilla, D. and Pillai, S.C. (2020) "Mo doped TiO2: impact on oxygen vacancies, anatase phase stability and photocatalytic activity", Journal of Physics: Materials, 3 (2), 025008. DOI:
dc.description.abstractThis work outlines an experimental and theoretical investigation of the effect of molybdenum (Mo) doping on the oxygen vacancy formation and photocatalytic activity of TiO2. Analytical techniques such as x-ray diffraction (XRD), Raman, x-ray photoelectron spectroscopy (XPS) and photoluminescence (PL) were used to probe the anatase to rutile transition (ART), surface features and optical characteristics of Mo doped TiO2 (Mo–TiO2). XRD results showed that the ART was effectively impeded by 2 mol% Mo doping up to 750°C, producing 67% anatase and 33% rutile. Moreover, the crystal growth of TiO2 was affected by Mo doping via its interaction with oxygen vacancies and the Ti–O bond. The formation of Ti– O–Mo and Mo–Ti–O bonds were confirmed by XPS results. Phonon confinement, lattice strain and non-stoichiometric defects were validated through the Raman analysis. DFT results showed that, after substitutional doping of Mo at a Ti site in anatase, the Mo oxidation state is Mo6+ and empty Mo-s states emerge at the titania conduction band minimum. The empty Mo-d states overlap the anatase conduction band in the DOS plot. A large energy cost, comparable to that computed for pristine anatase, is required to reduce Mo–TiO2 through oxygen vacancy formation. Mo5+ and Ti3+ are present after the oxygen vacancy formation and occupied states due to these reduced cations emerge in the energy gap of the titania host. PL studies revealed that the electron–hole recombination process in Mo–TiO2 was exceptionally lower than that of TiO2 anatase and rutile. This was ascribed to introduction of 5s gap states below the CB of TiO2 by the Mo dopant. Moreover, the photo-generated charge carriers could easily be trapped and localised on the TiO2 surface by Mo6+ and Mo5+ ions to improve the photocatalytic activity.en_US
dc.publisherIOP Publishingen_US
dc.relation.ispartofJournal of Physics: Materialsen_US
dc.rightsAttribution 4.0 International*
dc.subjectTitanium dioxideen_US
dc.titleMo doped TiO2 : impact on oxygen vacancies, anatase phase stability and photocatalytic activity /en_US
dc.contributor.sponsorRenewable Engine project - European Union’s INTERREG VA Programme and Department for the Economy and Department of Jobs, Enterprise and Innovation; Science Foundation Ireland; COST Action; Movilidad UVa-BANCO SANTANDER 2019’ mobility program; Cátedra de Conocimiento e Innovación’ from ‘Caja Rural de Soria’ (Spain).en_US
dc.subject.departmentDept of Life Sciences, ITSen_US
dc.relation.projectid(M-ERA.Net 2), Horizon 2020 grant agreement number 685451; SFI Grant Number SFI/16/M-ERA/3418 (RATOCAT); COST Action CM1104 ‘Reducible Metal Oxides, Structure and Function’.en_US

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Attribution 4.0 International
Except where otherwise noted, this item's license is described as Attribution 4.0 International