Engineering of metal oxide interfaces for renewable energy applications

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dc.check.chapterOfThesis5.1
dc.check.embargoformatE-thesis on CORA onlyen
dc.check.infoPlease note that Section 5.1 (pp.118-125) is unavailable due to a restriction requested by the author.en
dc.check.opt-outNot applicableen
dc.check.reasonThis thesis contains information that was provided in confidenceen
dc.contributor.advisorNolan, Michaelen
dc.contributor.advisorMorris, Michael A.en
dc.contributor.authorIwaszuk, Anna
dc.contributor.funderScience Foundation Irelanden
dc.date.accessioned2015-08-17T12:02:14Z
dc.date.issued2014
dc.date.submitted2014
dc.description.abstractDiminishing non-renewable energy resources and planet-wide de-pollution on our planet are among the major problems which mankind faces into the future. To solve these problems, renewable energy sources such as readily available and inexhaustible sunlight will have to be used. There are however no readily available photocatalysts that are photocatalytically active under visible light; it is well established that the band gap of the prototypical photocatalyst, titanium dioxide, is the UV region with the consequence that only 4% of sun light is utilized. For this reason, this PhD project focused on developing new materials, based on titanium dioxide, which can be used in visible light activated photocatalytic hydrogen production and destruction of pollutant molecules. The main goal of this project is to use simulations based on first principles to engineer and understand rationally, materials based on modifying TiO2 that will have the following properties: (1) a suitable band gap in order to increase the efficiency of visible light absorption, with a gap around 2 – 2.5 eV considered optimum. (2). The second key aspect in the photocatalytic process is electron and hole separation after photoexcitation, which enable oxidation/reduction reactions necessary to i.e. decompose pollutants. (3) Enhanced activity over unmodified TiO2. In this thesis I present results on new materials based on modifying TiO2 with supported metal oxide nanoclusters, from two classes, namely: transition metal oxides (Ti, Ni, Cu) and p-block metal oxides (Sn, Pb, Bi). We find that the deposited metal oxide nanoclusters are stable at rutile and anatase TiO2 surfaces and present an analysis of changes to the band gap of TiO2, identifying those modifiers that can change the band gap to the desirable range and the origin of this. A successful collaboration with experimental researchers in Japan confirms many of the simulation results where the origin of improved visible light photocatalytic activity of oxide nanocluster-modified TiO2 is now well understood. The work presented in this thesis, creates a road map for the design of materials with desired photocatalytic properties and contributes to better understanding these properties which are of great application in renewable energy utilization.en
dc.description.statusNot peer revieweden
dc.description.versionAccepted Version
dc.format.mimetypeapplication/pdfen
dc.identifier.citationIwaszuk, A. 2014. Engineering of metal oxide interfaces for renewable energy applications. PhD Thesis, University College Cork.en
dc.identifier.endpage259
dc.identifier.urihttps://hdl.handle.net/10468/1914
dc.language.isoenen
dc.publisherUniversity College Corken
dc.rights© 2014, Anna Iwaszuk.en
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/en
dc.subjectTiO2en
dc.subjectNanoclustersen
dc.subjectBand gap modulationen
dc.subjectRenewable energyen
dc.subjectMetal oxide interfaceen
dc.subjectPhotocatalysisen
dc.subjectDensity functional theory (DFT)en
dc.subjectTransition metal oxideen
dc.subjectCharge separationen
dc.subjectDoping of TiO2en
dc.thesis.opt-outfalse
dc.titleEngineering of metal oxide interfaces for renewable energy applicationsen
dc.typeDoctoral thesisen
dc.type.qualificationlevelDoctoral Degree (Structured)en
dc.type.qualificationnamePhD (Science)en
ucc.workflow.supervisormichael.nolan@tyndall.ie
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