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dc.date.accessioned2018-09-11T11:13:03Z
dc.date.available2018-09-11T11:13:03Z
dc.date.created2018-01-11T10:41:27Z
dc.date.issued2018
dc.identifier.citationFjellvåg, Øystein Slagtern Armstrong, Jeff Vajeeston, Ponniah Sjåstad, Anja Olafsen . New Insights into Hydride Bonding, Dynamics, and Migration in La2LiHO3 Oxyhydride. Journal of Physical Chemistry Letters. 2018, 353-358
dc.identifier.urihttp://hdl.handle.net/10852/64611
dc.description.abstractHydride anion-conducting oxyhydrides have recently emerged as a brand new class of ionic conductors. Here we shed a first light onto their local vibrations, bonding mechanisms, and anion migration properties using the powerful combination of high-resolution inelastic neutron scattering and a set of rigorously experimentally validated density functional theory calculations. By means of charge-density analysis we establish the bonding to be strongly anisotropic; ionic in the perovskite layer and covalent in the rock salt layer. Climbing nudged elastic band calculations allow us to predict the hydride migration paths, which crucially we are able to link to the observed exotic ionic–covalent hybrid bonding nature. In particular, hydride migration in the rock salt layer is seen to be greatly hindered by the presence of covalent bonding, forcing in-plane hydride migration in the perovskite layer to be the dominant transport mechanism. On the basis of this microscopic insight into the transport and bonding, we are able to propose future candidates for materials that are likely to show enhanced hydride conductivity.
dc.languageEN
dc.relation.ispartofFjellvåg, Øystein Slagtern (2019) Oxyhydrides – Synthesis, Crystal Structure and Properties. Doctoral thesis. http://hdl.handle.net/10852/69421
dc.relation.urihttp://hdl.handle.net/10852/69421
dc.titleNew Insights into Hydride Bonding, Dynamics, and Migration in La2LiHO3 Oxyhydride
dc.typeJournal article
dc.creator.authorFjellvåg, Øystein Slagtern
dc.creator.authorArmstrong, Jeff
dc.creator.authorVajeeston, Ponniah
dc.creator.authorSjåstad, Anja Olafsen
cristin.unitcode185,15,0,0
cristin.unitnameDet matematisk-naturvitenskapelige fakultet
cristin.ispublishedtrue
cristin.fulltextpreprint
cristin.qualitycode1
dc.identifier.cristin1540555
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 Physical Chemistry Letters&rft.volume=&rft.spage=353&rft.date=2018
dc.identifier.jtitleJournal of Physical Chemistry Letters
dc.identifier.startpage353
dc.identifier.endpage358
dc.identifier.doihttp://dx.doi.org/10.1021/acs.jpclett.7b03098
dc.identifier.urnURN:NBN:no-67138
dc.type.documentTidsskriftartikkel
dc.source.issn1948-7185
dc.identifier.fulltextFulltext https://www.duo.uio.no/bitstream/handle/10852/64611/2/Hydrogen%2Bdynamics%2Bin%2BLa2LiHO3.pdf
dc.type.versionSubmittedVersion
dc.relation.projectNFR/247730
dc.relation.projectNOTUR/NORSTORE/nn2875k


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