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dc.contributor.authorPolfus, Jonathan M.
dc.contributor.authorYildiz, Bilge
dc.contributor.authorTuller, Harry
dc.contributor.authorBredesen, Rune
dc.date.accessioned2019-12-16T11:44:00Z
dc.date.available2019-12-16T11:44:00Z
dc.date.created2018-03-08T11:22:39Z
dc.date.issued2018
dc.identifier.citationJournal of Physical Chemistry C. 2018, 122 307-314.nb_NO
dc.identifier.issn1932-7447
dc.identifier.urihttp://hdl.handle.net/11250/2633386
dc.description.abstractThe adsorption of CO2 and CO on BaZrO3 (0 0 1) was investigated by first-principles calculations with a focus on the BaO termination. CO2 was found to strongly chemisorb on the surface by formation of carbonate species with an adsorption enthalpy of up to −2.25 eV at low coverage and −1.05 eV for a full monolayer. An adsorption entropy of −8.8 × 10–4 eV K–1 was obtained from the vibrational properties of the adsorbates. Surface coverages were evaluated as a function of temperature and CO2 partial pressure, and the obtained coverage under 1 bar CO2 was more than 0.8 at 1000 K (conditions relevant for steam methane reforming). The fully saturated surface was stable up to about 400 K under ambient atmosphere, i.e., 400 ppm of CO2. The initial stage of BaCO3 formation was evaluated according to migration of barium to the carbonate overlayer, which was found to result in a significant stabilization of the system. The barium migration was found to be essentially unobstructed with a barrier of only ∼5 meV. In light of the stability of carbonate adsorbates at the surface, the prospect of bulk dissolution of carbonate species was evaluated but ultimately found to be negligible in acceptor-doped BaZrO3.nb_NO
dc.language.isoengnb_NO
dc.publisherAmerican Chemical Societynb_NO
dc.subjectOxidesnb_NO
dc.subjectInorganic carbon compoundsnb_NO
dc.subjectAdsorption ionsnb_NO
dc.titleAdsorption of CO2 and Facile Carbonate Formation on BaZrO3 Surfacesnb_NO
dc.typeJournal articlenb_NO
dc.typePeer reviewednb_NO
dc.description.versionacceptedVersionnb_NO
dc.rights.holder“This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in Journal of Physical Chemistry C, copyright © American Chemical Society after peer review. To access the final edited and published work see http://dx.doi.org/10.1021/acs.jpcc.7b08223”nb_NO
dc.source.pagenumber307-314nb_NO
dc.source.volume122nb_NO
dc.source.journalJournal of Physical Chemistry Cnb_NO
dc.source.issue1nb_NO
dc.identifier.doi10.1021/acs.jpcc.7b08223
dc.identifier.cristin1571397
dc.relation.projectNorges forskningsråd: 228355nb_NO
dc.relation.projectNorges forskningsråd: 257579nb_NO
dc.relation.projectNotur/NorStore: nn9259knb_NO
cristin.unitcode7401,80,3,2
cristin.unitcode7401,80,3,0
cristin.unitnameTynnfilm og membranteknologi
cristin.unitnameBærekraftig energiteknologi
cristin.ispublishedtrue
cristin.fulltextpostprint
cristin.qualitycode1


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