Mo doped TiO<sub>2</sub>: impact on oxygen vacancies, anatase phase stability and photocatalytic activity

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dc.contributor.author Kumaeavel, Vignesh
dc.contributor.author Rhatigan, Stephen
dc.contributor.author Mathew, Snehamol
dc.contributor.author Michel, Marie Clara
dc.contributor.author Bartlett, John
dc.contributor.author Nolan, Michael
dc.contributor.author Hinder, Steven
dc.contributor.author Gascó, Antonio
dc.contributor.author Ruiz-Palomar, César
dc.contributor.author Hermosilla, Daphne
dc.contributor.author Pillai, Suresh
dc.date.accessioned 2020-02-27T14:56:14Z
dc.date.available 2020-02-27T14:56:14Z
dc.date.issued 2020-02-10
dc.identifier.citation Vignesh, K., Stephen, R., Snehamol, M., Marie Clara, M., John, B., Michael, N., Steven, H., Antonio, G., César, R.-P., Daphne, H. and Suresh, P. (2020) 'Mo doped TiO<sub>2</sub>: impact on oxygen vacancies, anatase phase stability and photocatalytic activity', Journal of Physics: Materials, doi: 10.1088/2515-7639/ab749c en
dc.identifier.startpage 1 en
dc.identifier.endpage 29 en
dc.identifier.issn 2515-7639
dc.identifier.uri http://hdl.handle.net/10468/9708
dc.identifier.doi 10.1088/2515-7639/ab749c en
dc.description.abstract This 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 anatase to rutile transition 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 localized on the TiO2 surface by Mo6+ and Mo5+ ions to improve the photocatalytic activity. en
dc.description.sponsorship European Union’s INTERREG VA Programme and Department of Jobs, Enterprise and Innovation, Ireland (Renewable Engine (RE) project funded by European Union’s INTERREG VA Programme, managed by the Special EU Programmes Body (SEUPB), with match funding provided by the Department of Economy, Department of Jobs, Enterprise and Innovation in Ireland); Science Foundation Ireland ((SFI through the ERA.Net for Materials Research and Innovation (M-ERA.Net 2), SFI Grant Number SFI/16/M-ERA/3418 (RATOCAT)); SFI funded computing resources at Tyndall Institute and the SFI/HEA funded Irish Centre for High End Computing)); European Cooperation in Science and Technology (COST Action CM1104 “Reducible Metal Oxides, Structure and Function”); Universidad de Valladolid and Banco Santander (“Movilidad UVa-BANCO SANTANDER 2019”); Universidad de Valladolid (Research initiative “Cátedra de Conocimiento e Innovación” from “Caja Rural de Soria”) en
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher IOP Publishing en
dc.relation.uri http://iopscience.iop.org/10.1088/2515-7639/ab749c
dc.rights © 2020 The Author(s). Published by IOP Publishing Ltd. As the Version of Record of this article is going to be published on a gold open access basis under a CC BY 3.0 licence, this Accepted Manuscript is available for reuse under a CC BY 3.0 licence immediately. Everyone is permitted to use all or part of the original content in this article, provided that they adhere to all the terms of the licence en
dc.rights.uri https://creativecommons.org/licences/by/3.0 en
dc.subject Photocatalysis en
dc.subject Ceramics en
dc.subject Dopant en
dc.subject XPS en
dc.subject Titania en
dc.title Mo doped TiO<sub>2</sub>: impact on oxygen vacancies, anatase phase stability and photocatalytic activity en
dc.type Article (peer-reviewed) en
dc.internal.authorcontactother Michael Nolan, Tyndall Theory Modelling & Design Centre, University College Cork, Cork, Ireland. +353-21-490-3000 Email: michael.nolan@tyndall.ie en
dc.internal.availability Full text available en
dc.date.updated 2020-02-27T14:39:14Z
dc.description.version Accepted Version en
dc.internal.rssid 504237612
dc.contributor.funder Interreg en
dc.contributor.funder Department of Jobs, Enterprise and Innovation en
dc.contributor.funder Science Foundation Ireland en
dc.contributor.funder Horizon 2020 en
dc.contributor.funder European Cooperation in Science and Technology en
dc.contributor.funder Universidad de Valladolid en
dc.contributor.funder Banco Santander en
dc.description.status Peer reviewed en
dc.identifier.journaltitle Journal of Physics: Materials en
dc.internal.copyrightchecked Yes
dc.internal.licenseacceptance Yes en
dc.internal.IRISemailaddress michael.nolan@tyndall.ie en
dc.internal.bibliocheck In press. Check vol / issue / page range. Update citation, rights statement en
dc.relation.project info:eu-repo/grantAgreement/EC/H2020::ERA-NET-Cofund/685451/EU/ERA-NET for materials research and innovation/M-ERA.NET 2 en


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© 2020 The Author(s). Published by IOP Publishing Ltd. As the Version of Record of this article is going to be published on a gold open access basis under a CC BY 3.0 licence, this Accepted Manuscript is available for reuse under a CC BY 3.0 licence immediately. Everyone is permitted to use all or part of the original content in this article, provided that they adhere to all the terms of the licence Except where otherwise noted, this item's license is described as © 2020 The Author(s). Published by IOP Publishing Ltd. As the Version of Record of this article is going to be published on a gold open access basis under a CC BY 3.0 licence, this Accepted Manuscript is available for reuse under a CC BY 3.0 licence immediately. Everyone is permitted to use all or part of the original content in this article, provided that they adhere to all the terms of the licence
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