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dc.contributor.authorSchrade, Matthias
dc.contributor.authorCasolo, Simone
dc.contributor.authorGraham, Paul J.
dc.contributor.authorUlrich, Clemens
dc.contributor.authorLi, Sean
dc.contributor.authorLøvvik, Ole Martin
dc.contributor.authorFinstad, Terje
dc.contributor.authorNorby, Truls
dc.date.accessioned2021-04-26T11:10:31Z
dc.date.available2021-04-26T11:10:31Z
dc.date.created2014-08-22T15:44:45Z
dc.date.issued2014
dc.identifier.citationJournal of Physical Chemistry C. 2014, 118 (33), 18899-18907.en_US
dc.identifier.issn1932-7447
dc.identifier.urihttps://hdl.handle.net/11250/2739554
dc.description.abstractThe oxygen nonstoichiometry in the misfit calcium cobaltite (Ca2CoO3)0.62(CoO2) has been studied experimentally and by density functional theory (DFT) calculations. The standard oxidation enthalpy ΔH0Ox of oxygen deficient (Ca2CoO3)0.62(CoO2) was measured directly using simultaneous thermogravimetry and differential scanning calorimetry. ΔH0Ox was found to be in agreement with the prediction from a previously published defect chemical model based on purely thermogravimetrical analysis. A series of samples with different oxygen vacancy concentration was prepared by annealing in air, followed by rapid quenching. Room-temperature Raman spectroscopy showed a sharp mode at 700 cm–1 decreasing in intensity with increasing vacancy concentration. We discuss this observation as evidence for oxygen vacancies being preferably formed within the central layer of the Ca2CoO3 subsystem. DFT calculations demonstrated that the calculated electronic structure is sensitive to the chosen model of the crystal structure. Still, for all investigated models, the standard formation enthalpy of oxygen vacancies within the Ca2CoO3 moiety was much lower than that for a site within the CoO2 layer, in agreement with the presented experimental data.en_US
dc.language.isoengen_US
dc.publisherACS Publicationsen_US
dc.subjectLayersen_US
dc.subjectOxygenen_US
dc.subjectDefects in solidsen_US
dc.subjectDefectsen_US
dc.subjectEnthalpyen_US
dc.titleOxygen nonstoichiometry in (Ca2CoO3)0.62(CoO2): a combined experimental and computational studyen_US
dc.typePeer revieweden_US
dc.typeJournal articleen_US
dc.description.versionacceptedVersionen_US
dc.rights.holder© American Chemical Society 2014. This is the authors accepted and refereed manuscript to the article.en_US
dc.source.pagenumber18899-18907en_US
dc.source.volume118en_US
dc.source.journalJournal of Physical Chemistry Cen_US
dc.source.issue33en_US
dc.identifier.doi10.1021/jp5048437
dc.identifier.cristin1148862
dc.relation.projectNorges forskningsråd: 200022en_US
dc.relation.projectNorges forskningsråd: NN2615Ken_US
cristin.ispublishedtrue
cristin.fulltextpostprint
cristin.qualitycode1


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