dc.contributor.author | Li, Yang | |
dc.contributor.author | Yang, Jie | |
dc.contributor.author | Zhu, Yi-An | |
dc.contributor.author | Sui, Zhi-Jun | |
dc.contributor.author | Zhou, Xing-Gui | |
dc.contributor.author | Chen, De | |
dc.contributor.author | Yuan, Wei-Kang | |
dc.date.accessioned | 2020-02-20T13:25:37Z | |
dc.date.available | 2020-02-20T13:25:37Z | |
dc.date.created | 2019-11-10T16:12:19Z | |
dc.date.issued | 2019 | |
dc.identifier.citation | Physical Chemistry, Chemical Physics - PCCP. 2019, 21 (24), 12859-12871. | nb_NO |
dc.identifier.issn | 1463-9076 | |
dc.identifier.uri | http://hdl.handle.net/11250/2642986 | |
dc.description.abstract | The 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.iso | eng | nb_NO |
dc.publisher | Royal Society of Chemistry | nb_NO |
dc.title | Surface phase diagrams of La-based perovskites towards the O-rich limit from first principles | nb_NO |
dc.type | Journal article | nb_NO |
dc.type | Peer reviewed | nb_NO |
dc.description.version | acceptedVersion | nb_NO |
dc.source.pagenumber | 12859-12871 | nb_NO |
dc.source.volume | 21 | nb_NO |
dc.source.journal | Physical Chemistry, Chemical Physics - PCCP | nb_NO |
dc.source.issue | 24 | nb_NO |
dc.identifier.doi | 10.1039/c9cp02288k | |
dc.identifier.cristin | 1745749 | |
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.unitcode | 194,66,30,0 | |
cristin.unitname | Institutt for kjemisk prosessteknologi | |
cristin.ispublished | true | |
cristin.fulltext | postprint | |
cristin.qualitycode | 2 | |