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dc.contributor.authorPolfus, Jonathan M.
dc.contributor.authorLøvvik, Ole Martin
dc.contributor.authorRørvik, Per Martin
dc.contributor.authorBredesen, Rune
dc.date.accessioned2020-12-21T13:15:59Z
dc.date.available2020-12-21T13:15:59Z
dc.date.created2016-02-12T16:30:40Z
dc.date.issued2016
dc.identifier.citationJournal of the European Ceramic Society. 2016, 36 (3), 719-724.en_US
dc.identifier.issn0955-2219
dc.identifier.urihttps://hdl.handle.net/11250/2720613
dc.description.abstractThe atomistic and electronic structure and oxygen stoichiometry of nanocomposites between alumina and graphene oxide were investigated by density functional theory calculations. The nanocomposite was described as interfaces between α-Al2O3 (0001) surfaces and graphene oxide; the latter was defined with oxygen bound as epoxy groups and a C:O atomic ratio of 4:1. The optimized composite structure with 1–3 layers of graphene oxide in between Al2O3 contains bridging Alsingle bondOsingle bondC bonds at the interface. Reduction of the composite was investigated by removal of oxygen from the interface Alsingle bondOsingle bondC bonds, within the graphene oxide layers and in Al2O3. It was found that removal of oxygen within the graphene oxide layers is essentially independent of the Al2O3 interface, i.e., the same as in pure graphene oxide. Oxygen was, however, more strongly bound in the interface Alsingle bondOsingle bondC bonds by 0.80 eV, and reduction of graphene oxide to graphene is accordingly preferred within the graphene oxide layers rather than at the oxide interface.en_US
dc.language.isoengen_US
dc.publisherElsevieren_US
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internasjonal*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/deed.no*
dc.subjectDFTen_US
dc.subjectInterfaceen_US
dc.subjectNanocompositeen_US
dc.subjectAl2O3en_US
dc.subjectGraphene oxideen_US
dc.titleNanocomposites of few-layer graphene oxide and alumina by density functional theory calculationsen_US
dc.typePeer revieweden_US
dc.typeJournal articleen_US
dc.description.versionacceptedVersionen_US
dc.rights.holderThis is the authors’ accepted and refereed manuscript to the article.This manuscript version is made available under the CC-BY-NC-ND 4.0 license. DOI: https://doi.org/10.1016/j.jeurceramsoc.2015.11.009en_US
dc.source.pagenumber719-724en_US
dc.source.volume36en_US
dc.source.journalJournal of the European Ceramic Societyen_US
dc.source.issue3en_US
dc.identifier.doi10.1016/j.jeurceramsoc.2015.11.009
dc.identifier.cristin1335498
dc.relation.projectNotur/NorStore: nn9259ken_US
dc.relation.projectNotur/NorStore: NN2615Ken_US
cristin.unitcode7401,80,3,2
cristin.unitcode7401,80,6,2
cristin.unitcode7401,80,3,0
cristin.unitnameTynnfilm og membranteknologi
cristin.unitnameMaterialfysikk. Oslo
cristin.unitnameBærekraftig energiteknologi
cristin.ispublishedtrue
cristin.fulltextpostprint
cristin.qualitycode1


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Attribution-NonCommercial-NoDerivatives 4.0 Internasjonal
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