Effect of Cu doping on the anatase-to-rutile phase transition in TiO2 photocatalysts: theory and experiments

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dc.check.date2021-01-22
dc.check.infoAccess to this article is restricted until 24 months after publication by request of the publisher.en
dc.contributor.authorByrne, Ciara
dc.contributor.authorMoran, Lorraine
dc.contributor.authorHermosilla, Daphne
dc.contributor.authorMerayo, Noemí
dc.contributor.authorBlanco, Ángeles
dc.contributor.authorRhatigan, Stephen
dc.contributor.authorHinder, Steven
dc.contributor.authorGanguly, Priyanka
dc.contributor.authorNolan, Michael
dc.contributor.authorPillai, Suresh C.
dc.contributor.funderEuropean Cooperation in Science and Technologyen
dc.contributor.funderSligo Institute of Technologyen
dc.contributor.funderHigher Education Authorityen
dc.contributor.funderScience Foundation Irelanden
dc.contributor.funderMinisterio de Economía, Industria y Competitividad, Gobierno de Españaen
dc.date.accessioned2019-01-23T16:53:55Z
dc.date.available2019-01-23T16:53:55Z
dc.date.issued2019-01-22
dc.date.updated2019-01-23T16:41:55Z
dc.description.abstractThis paper shows that incorporation of Cu inhibits the anatase to rutile phase transition at temperatures above 500 °C. The control sample, with 0% Cu contained 34.3% anatase at 600 °C and transitioned to 100% rutile by 650 °C All copper doped samples maintained 100 % anatase up to 600 °C. With 2% Cu doping, anatase fully transformed to rutile at 650 °C, at higher Cu contents of 4% & 8% mixed phased samples, with 27.3% anatase and 74.3% anatase respectively, are present at 650 °C. All samples had fully transformed to rutile by 700 °C. 0%, 4% and 8% Cu were evaluated for photocatalytic degradation of 1, 4 dioxane. Without any catalyst, 15.8 % of the 1,4 dioxane degraded upon irradiation with light for 4 hours. Cu doped TiO2 shows poor photocatalytic degradation ability compared to the control samples. Density functional theory (DFT) studies of Cu-doped rutile and anatase show formation of charge compensating oxygen vacancies and a Cu2+ oxidation state. Reduction of Cu2+ to Cu+ and Ti4+ to Ti3+ was detected by XPS after being calcined to 650-700 °C. This reduction was also shown in DFT studies. Cu 3d states are present in the valence to conduction band energy gap upon doping. We suggest that the poor photocatalytic activity of Cu-doped TiO2, despite the high anatase content, arises from the charge recombination at defect sites that result from incorporation of copper into TiO2.en
dc.description.sponsorshipInstitute of Technology Sligo (President’s Bursary); European Cooperation in Science and Technology (European Commission through the COST Action CM1104 “Reducible Metal Oxides, Structure and Function”); Ministerio de Economía y Competitividad of Spain (research grant number: CTM2016-77948-R)en
dc.description.statusPeer revieweden
dc.description.versionAccepted Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationByrne, C., Moran, L., Hermosilla, D., Merayo, N., Blanco, Á., Rhatigan, S., Hinder, S., Ganguly, P., Nolan, M. and Pillai, S. C. (2019) 'Effect of Cu Doping on the Anatase-to-Rutile Phase Transition in TiO2 Photocatalysts: Theory and Experiments', Applied Catalysis B: Environmental, In Press, doi: 10.1016/j.apcatb.2019.01.058en
dc.identifier.doi10.1016/j.apcatb.2019.01.058
dc.identifier.endpage25en
dc.identifier.issn0926-3373
dc.identifier.journaltitleApplied Catalysis B: Environmentalen
dc.identifier.startpage1en
dc.identifier.urihttps://hdl.handle.net/10468/7354
dc.language.isoenen
dc.publisherElsevieren
dc.relation.projectinfo:eu-repo/grantAgreement/SFI/SFI US Ireland R&D Partnership/14/US/E2915/IE/SusChEM: Using theory-driven design to tailor novel nanocomposite oxides for solar fuel production/en
dc.relation.urihttp://www.sciencedirect.com/science/article/pii/S0926337319300694
dc.rights© 2019 Published by Elsevier B. V. This manuscript version is made available under the CC-BY-NC-ND 4.0 licenseen
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/en
dc.subjectDFTen
dc.subjectOxygen vacancyen
dc.subjectPhotocatalysisen
dc.subjectTiO2dopingen
dc.subjectDensity functional theoryen
dc.titleEffect of Cu doping on the anatase-to-rutile phase transition in TiO2 photocatalysts: theory and experimentsen
dc.typeArticle (peer-reviewed)en
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