Engineering of metal oxide interfaces for renewable energy applications

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dc.contributor.advisor Nolan, Michael en
dc.contributor.advisor Morris, Michael A. en
dc.contributor.author Iwaszuk, Anna
dc.date.accessioned 2015-08-17T12:02:14Z
dc.date.issued 2014
dc.date.submitted 2014
dc.identifier.citation Iwaszuk, A. 2014. Engineering of metal oxide interfaces for renewable energy applications. PhD Thesis, University College Cork. en
dc.identifier.endpage 259
dc.identifier.uri http://hdl.handle.net/10468/1914
dc.description.abstract Diminishing 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.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher University College Cork en
dc.rights © 2014, Anna Iwaszuk. en
dc.rights.uri http://creativecommons.org/licenses/by-nc-nd/3.0/ en
dc.subject TiO2 en
dc.subject Nanoclusters en
dc.subject Band gap modulation en
dc.subject Renewable energy en
dc.subject Metal oxide interface en
dc.subject Photocatalysis en
dc.subject Density functional theory (DFT) en
dc.subject Transition metal oxide en
dc.subject Charge separation en
dc.subject Doping of TiO2 en
dc.title Engineering of metal oxide interfaces for renewable energy applications en
dc.type Doctoral thesis en
dc.type.qualificationlevel Doctoral Degree (Structured) en
dc.type.qualificationname PhD (Science) en
dc.internal.availability Full text available en
dc.check.info Please note that Section 5.1 (pp.118-125) is unavailable due to a restriction requested by the author. en
dc.description.version Accepted Version
dc.contributor.funder Science Foundation Ireland en
dc.description.status Not peer reviewed en
dc.internal.school Chemistry en
dc.check.reason This thesis contains information that was provided in confidence en
dc.check.opt-out Not applicable en
dc.thesis.opt-out false
dc.check.chapterOfThesis 5.1
dc.check.embargoformat E-thesis on CORA only en
ucc.workflow.supervisor michael.nolan@tyndall.ie
dc.internal.conferring Autumn Conferring 2014


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