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dc.date.accessioned2018-04-04T14:25:45Z
dc.date.available2018-04-04T14:25:45Z
dc.date.created2016-06-16T09:17:46Z
dc.date.issued2016
dc.identifier.citationLøken, Andreas Saeed, Sarmad Waheed Norderhaug, Marit Liu, Xin Bjørheim, Tor Svendsen . Alkali metals as efficient A-site acceptor dopants in proton conducting BaZrO3. Journal of Materials Chemistry A. 2016, 4(23), 9229-9235
dc.identifier.urihttp://hdl.handle.net/10852/61416
dc.description.abstractIn the present contribution, we assess the efficiency of the alkali metals (Na, K, Rb and Cs) as A-site acceptor dopants in proton conducting BaZrO3 by first principles calculations. The calculated acceptor–proton complexes become weaker with increasing dopant size, with binding energies ranging from −0.33 eV for Na to −0.10 eV for Cs, which is in the range of, or even lower than, those found for B-site doped BaZrO3. By mapping out all relevant minimum energy pathways for the proton, we reveal that the highest migration energy barrier for most of the alkali metals is comparable or even lower than that of Y. Further, all A-site dopants display more exothermic hydration enthalpies compared to that of Y-doped BaZrO3, ranging from −131 kJ mol−1 to −83 kJ mol−1 for Na and Cs, respectively. The calculated dopant solubility increases in the order Na < Cs < Rb < K, with the predicted solubilities of the two latter being in the range of that of e.g. Y. Although Cs would lead to the highest proton mobility, the higher solubility of K and Rb renders them more attractive A-site dopants for BaZrO3. Overall, our results suggest that alkali metals as A-site dopants may enhance the bulk proton conductivity of BaZrO3, compared to Y-doped BaZrO3.en_US
dc.languageEN
dc.rightsAttribution 3.0 Unported
dc.rights.urihttps://creativecommons.org/licenses/by/3.0/
dc.titleAlkali metals as efficient A-site acceptor dopants in proton conducting BaZrO3en_US
dc.typeJournal articleen_US
dc.creator.authorLøken, Andreas
dc.creator.authorSaeed, Sarmad Waheed
dc.creator.authorNorderhaug, Marit
dc.creator.authorLiu, Xin
dc.creator.authorBjørheim, Tor Svendsen
cristin.unitcode185,15,17,0
cristin.unitnameSenter for materialvitenskap og nanoteknologi
cristin.ispublishedtrue
cristin.fulltextoriginal
cristin.qualitycode1
dc.identifier.cristin1361853
dc.identifier.bibliographiccitationinfo:ofi/fmt:kev:mtx:ctx&ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Journal of Materials Chemistry A&rft.volume=4&rft.spage=9229&rft.date=2016
dc.identifier.jtitleJournal of Materials Chemistry A
dc.identifier.volume4
dc.identifier.issue23
dc.identifier.startpage9229
dc.identifier.endpage9235
dc.identifier.doihttp://dx.doi.org/10.1039/c6ta01446a
dc.identifier.urnURN:NBN:no-64031
dc.type.documentTidsskriftartikkelen_US
dc.type.peerreviewedPeer reviewed
dc.source.issn2050-7488
dc.identifier.fulltextFulltext https://www.duo.uio.no/bitstream/handle/10852/61416/1/L%25C3%25B8kenJMCA_Asite2016.pdf
dc.type.versionPublishedVersion
dc.relation.projectNOTUR/NORSTORE/nn4604k
dc.relation.projectNFR/214252
dc.relation.projectNFR/193816


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