Show simple item record

dc.contributor.authorPolfus, Jonathan M.
dc.contributor.authorNorby, Truls
dc.contributor.authorBredesen, Rune
dc.date.accessioned2020-12-21T13:16:34Z
dc.date.available2020-12-21T13:16:34Z
dc.date.created2015-12-22T19:43:07Z
dc.date.issued2015
dc.identifier.citationJournal of Physical Chemistry C. 2015, 119 (42), 23875-23882.en_US
dc.identifier.issn1932-7447
dc.identifier.urihttps://hdl.handle.net/11250/2720618
dc.description.abstractSulfur-containing materials may be of importance in devices such as proton conducting fuel cells for energy conversion involving fossil or bioderived fuels. First-principles calculations were employed to elucidate the thermodynamics of proton incorporation as well as proton migration barriers in selected sulfides, oxysulfides, and oxysulfates. In this respect, dissolution of H2S and H2O into anion vacancies as SH– and OH–, respectively, was considered for La2O2S, La2O2SO4, and the perovskite sulfides SrZrS3 and BaZrS3. The structurally equivalent A-La2O3 and SrZrO3 were included for comparison. Protons were found to be most stable associated with oxide ions as OH– rather than with the sulfide or sulfate anions in La2O2S and La2O2SO4, respectively. The enthalpies of dissolution of H2O were calculated to −1.31 and −1.21 eV, respectively. However, the low symmetry of the protonated structures implied insubstantial long-range proton transport. SrZrS3 and BaZrS3 both exhibit exothermic enthalpies of dissolution of H2S, −0.86 and −0.58 eV, respectively, which is comparable to dissolution of H2O in several perovskite oxide proton conductors. Furthermore, among the calculated proton migration barriers for an interoctahedral and a rotational pathway in the perovskite sulfides and oxide, BaZrS3 showed the lowest activation energy for proton transport, 0.25 eV.en_US
dc.language.isoengen_US
dc.publisherACS Publicationsen_US
dc.subjectSulfuren_US
dc.subjectFuel cellsen_US
dc.subjectCeramicsen_US
dc.titleProtons in Oxysulfates, and Sulfides: A First-Principles Study of La2O2S, La2O2SO4, SrZrS3, and BaZrS3en_US
dc.typePeer revieweden_US
dc.typeJournal articleen_US
dc.description.versionacceptedVersionen_US
dc.rights.holderThis document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see [insert ACS Articles on Request author-directed link to Published Work, see https://pubs.acs.org/doi/10.1021/acs.jpcc.5b08278en_US
dc.source.pagenumber23875-23882en_US
dc.source.volume119en_US
dc.source.journalJournal of Physical Chemistry Cen_US
dc.source.issue42en_US
dc.identifier.doi10.1021/acs.jpcc.5b08278
dc.identifier.cristin1304000
dc.relation.projectNorges forskningsråd: 219731en_US
dc.relation.projectNotur/NorStore: nn9259ken_US
cristin.unitcode7401,80,3,2
cristin.unitcode7401,80,3,0
cristin.unitnameTynnfilm og membranteknologi
cristin.unitnameBærekraftig energiteknologi
cristin.ispublishedtrue
cristin.fulltextpostprint
cristin.qualitycode1


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record