dc.contributor.author | Polfus, Jonathan M. | |
dc.contributor.author | Pishahang, Mehdi | |
dc.contributor.author | Bredesen, Rune | |
dc.date.accessioned | 2020-11-27T11:32:10Z | |
dc.date.available | 2020-11-27T11:32:10Z | |
dc.date.created | 2018-06-13T13:54:36Z | |
dc.date.issued | 2018 | |
dc.identifier.citation | Physical Chemistry, Chemical Physics - PCCP. 2018, 20 16209-16215. | en_US |
dc.identifier.issn | 1463-9076 | |
dc.identifier.uri | https://hdl.handle.net/11250/2689926 | |
dc.description.abstract | Defect segregation and space-charge formation were investigated for a (0 2 1)[1 0 0] symmetric tilt grain boundary in Y-doped BaCeO3. Density functional theory calculations according to the PBE+U formalism were used to calculate segregation energies for protons, oxygen vacancies and Y-acceptor dopants from the bulk to the grain boundary core. Defect concentration and potential profiles across the grain boundary were obtained from thermodynamic space-charge models. Oxygen vacancies were found to exhibit a particularly exothermic segregation energy of up to −1.66 eV while protons exhibited segregation energies in the range of −0.47 eV to −0.93 eV. The grain boundary was determined to be predominated by protons below 800 K in 3% H2O and the corresponding space-charge potential was 0.4–0.7 V under the Mott–Schottky approximation. The role of electronic defects in the space-charge properties was evaluated, and it was substantiated that electron conduction along the grain boundary could become evident under reducing conditions. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | Royal Society of Chemistry Publishing | en_US |
dc.rights | Navngivelse 4.0 Internasjonal | * |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/deed.no | * |
dc.title | Influence of Ce3+ polarons on grain boundary space-charge in proton conducting Y-doped BaCeO3 | en_US |
dc.title.alternative | Influence of Ce3+ polarons on grain boundary space-charge in proton conducting Y-doped BaCeO3 | en_US |
dc.type | Peer reviewed | en_US |
dc.type | Journal article | en_US |
dc.description.version | publishedVersion | en_US |
dc.source.pagenumber | 16209-16215 | en_US |
dc.source.volume | 20 | en_US |
dc.source.journal | Physical Chemistry, Chemical Physics - PCCP | en_US |
dc.identifier.cristin | 1590980 | |
dc.relation.project | Norges forskningsråd: 228355 | en_US |
dc.relation.project | Notur/NorStore: nn9259k | en_US |
cristin.unitcode | 7401,80,3,2 | |
cristin.unitcode | 7401,80,3,0 | |
cristin.unitname | Tynnfilm og membranteknologi | |
cristin.unitname | Bærekraftig energiteknologi | |
cristin.ispublished | true | |
cristin.fulltext | original | |
cristin.qualitycode | 2 | |