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dc.contributor.authorLi, Yang
dc.contributor.authorYang, Jie
dc.contributor.authorZhu, Yi-An
dc.contributor.authorSui, Zhi-Jun
dc.contributor.authorZhou, Xing-Gui
dc.contributor.authorChen, De
dc.contributor.authorYuan, Wei-Kang
dc.date.accessioned2020-02-20T13:25:37Z
dc.date.available2020-02-20T13:25:37Z
dc.date.created2019-11-10T16:12:19Z
dc.date.issued2019
dc.identifier.citationPhysical Chemistry, Chemical Physics - PCCP. 2019, 21 (24), 12859-12871.nb_NO
dc.identifier.issn1463-9076
dc.identifier.urihttp://hdl.handle.net/11250/2642986
dc.description.abstractThe exposed termination of transition-metal oxide surfaces plays a major role in determining the catalyst performance in redox reactions. In this contribution, the surface phase diagrams of LaMO3(001) (M = Sc–Fe) and LaMO3(110) (M = Co–Cu) are constructed by using the DFT+U method. The stabilities of six terminations derived from the stoichiometric MO2 and LaO surfaces are determined over a wide range of temperatures and oxygen partial pressures. The surface phase diagrams are calculated towards the O-rich limit in which the chemical potential of oxygen anions of perovskites equals that of gas-phase oxygen while the chemical potential of M cations is limited by thermodynamic boundary conditions. It is found that the surface phase diagrams are closely related to the reducibility of M cations, which is reflected in the oxygen adsorption energy and oxygen vacancy formation energy on the MO2- and LaO-terminated surfaces and can be measured by the third ionization energies of the M2+ cations. According to the surface phase diagrams, the most stable surface termination is predicted to be of MO2 type for LaMO3 (M = Sc–Fe) and LaO type for LaMO3 (M = Co–Cu) under solid oxide fuel cell operating conditions. Because the M cations become more readily reduced on going from left to right across the period, LaCoO3 may form an oxygen-deficient crystal structure at high temperatures and LaNiO3 and LaCuO3 would be decomposed into oxides containing the transition metals in a lower oxidation state.nb_NO
dc.language.isoengnb_NO
dc.publisherRoyal Society of Chemistrynb_NO
dc.titleSurface phase diagrams of La-based perovskites towards the O-rich limit from first principlesnb_NO
dc.typeJournal articlenb_NO
dc.typePeer reviewednb_NO
dc.description.versionacceptedVersionnb_NO
dc.source.pagenumber12859-12871nb_NO
dc.source.volume21nb_NO
dc.source.journalPhysical Chemistry, Chemical Physics - PCCPnb_NO
dc.source.issue24nb_NO
dc.identifier.doi10.1039/c9cp02288k
dc.identifier.cristin1745749
dc.description.localcode© 2019. This is the authors' accepted and refereed manuscript to the article. The final authenticated version is available online at: https://doi.org/10.1039/C9CP02288K.nb_NO
cristin.unitcode194,66,30,0
cristin.unitnameInstitutt for kjemisk prosessteknologi
cristin.ispublishedtrue
cristin.fulltextpostprint
cristin.qualitycode2


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