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dc.contributor.authorByrne, Ciara
dc.contributor.authorMoran, Lorraine
dc.contributor.authorHermosilla, Daphne
dc.contributor.authorBlanco, Ángeles
dc.contributor.authorRhatigan, Stephen
dc.contributor.authorHinder, Steven
dc.contributor.authorGanguly, Priyanka
dc.contributor.authorNolan, Michael
dc.contributor.authorMerayo, Noemí
dc.contributor.authorPillai, Suresh C.
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, 246, pp.266-276. DOI:
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 h. 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_US
dc.relation.ispartofApplied Catalysis B: Environmentalen_US
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Ireland*
dc.subjectTitanium dioxideen_US
dc.subjectDoped semiconductorsen_US
dc.titleEffect of Cu doping on the anatase-to-rutile phase transition in TiO2 photocatalysts: theory and experiments /en_US
dc.contributor.grantnoSFI 14/US/E2915en_US
dc.contributor.grantnoSFI Grant Number SFI/16/M-ERA/3418 (RATOCAT)en_US
dc.contributor.grantnoCOST Action CM1104en_US
dc.contributor.sponsorScience Foundation Ireland through the US-Ireland R&D Partnership Program ;the ERA.Net for Materials Research and Innovation (M-ERA.Net 2); Horizon 2020; the European Commission; and Ministerio de Economía y Competitividad of Spain.en_US
dc.identifier.issue5 June 2019en_US
dc.rights.accessCreative Commons Attribution-NonCommercial-NoDerivsen_US
dc.subject.departmentDept of Life Sciences, ITSen_US

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