000893309 001__ 893309
000893309 005__ 20240712112817.0
000893309 0247_ $$2arXiv$$aarXiv:2106.09571
000893309 0247_ $$2doi$$a10.1021/acs.chemmater.1c02106
000893309 0247_ $$2Handle$$a2128/29845
000893309 0247_ $$2WOS$$aWOS:000731152800001
000893309 037__ $$aFZJ-2021-02683
000893309 082__ $$a540
000893309 1001_ $$0P:(DE-HGF)0$$aMutter, Daniel$$b0$$eCorresponding author
000893309 245__ $$aDefects and phase formation in non-stoichiometric LaFeO$_3$: a combined theoretical and experimental study
000893309 260__ $$aWashington, DC$$bAmerican Chemical Society$$c2021
000893309 3367_ $$2DRIVER$$aarticle
000893309 3367_ $$2DataCite$$aOutput Types/Journal article
000893309 3367_ $$0PUB:(DE-HGF)16$$2PUB:(DE-HGF)$$aJournal Article$$bjournal$$mjournal$$s1641307542_24212
000893309 3367_ $$2BibTeX$$aARTICLE
000893309 3367_ $$2ORCID$$aJOURNAL_ARTICLE
000893309 3367_ $$00$$2EndNote$$aJournal Article
000893309 520__ $$aThe defect chemistry of perovskite compounds is directly related to the stoichiometry and to the valence states of the transition metal ions. Such relations are of high interest as they offer the possibility to influence the catalytic activity of perovskites for the application in solid-oxide fuel- and electrolyser cells. Combining theoretical and experimental approaches, we explore the feasibility of actively manipulating the valence state of Fe and the concentration of point defects by synthesizing non-stoichiometric LaFeO$_3$ (LFO). In the theoretical part, formation energies and concentrations of point defects were determined as a function of processing conditions by first-principles DFT+U calculations. Based on the DFT+U results, significant compositional deviations from stoichiometric LFO cannot be expected by providing rich or poor conditions of the oxidic precursor compounds (Fe$_2$O$_3$ and La$_2$O$_3$) in a solid-state processing route. In the experimental part, LFO was synthesized with a targeted La-site deficiency. We analyze the resulting phases in detail by X-ray diffraction and dedicated microscopy methods, namely scanning electron microscopy (SEM) and (scanning) transmission electron Microscopy ((S)TEM) in combination with energy dispersive X-ray spectroscopy (EDS) and electron energy-loss spectrometry (EELS). Instead of a variation of the La/Fe ratio, a mixture of two phases, Fe$_2$O$_3$/LaFeO$_3$, was observed resulting in an invariant charge state of Fe, which is in line with the theoretical results. We discuss our findings with respect to partly differing assumptions made in previously published studies on this material system.
000893309 536__ $$0G:(DE-HGF)POF4-1223$$a1223 - Batteries in Application (POF4-122)$$cPOF4-122$$fPOF IV$$x0
000893309 536__ $$0G:(DE-Juel1)HITEC-20170406$$aHITEC - Helmholtz Interdisciplinary Doctoral Training in Energy and Climate Research (HITEC) (HITEC-20170406)$$cHITEC-20170406$$x1
000893309 588__ $$aDataset connected to DataCite
000893309 7001_ $$0P:(DE-HGF)0$$aUrban, Daniel F.$$b1
000893309 7001_ $$0P:(DE-HGF)0$$aElsässer, Christian$$b2
000893309 7001_ $$0P:(DE-Juel1)161348$$aSchierholz, Roland$$b3$$eCorresponding author
000893309 7001_ $$0P:(DE-Juel1)171551$$aHeuer, Sabrina$$b4
000893309 7001_ $$0P:(DE-Juel1)173830$$aOhlerth, Thorsten$$b5
000893309 7001_ $$0P:(DE-Juel1)157700$$aKungl, Hans$$b6
000893309 7001_ $$0P:(DE-Juel1)156123$$aEichel, Rüdiger-A.$$b7
000893309 773__ $$0PERI:(DE-600)1500399-1$$a10.1021/acs.chemmater.1c02106$$gVol. 33, no. 24, p. 9473 - 9485$$n24$$p25$$tChemistry of materials$$v33$$x0897-4756$$y2021
000893309 8564_ $$uhttps://juser.fz-juelich.de/record/893309/files/acs.chemmater.1c02106.pdf$$yRestricted
000893309 8564_ $$uhttps://juser.fz-juelich.de/record/893309/files/2106.09571.pdf$$yPublished on 2021-12-10. Available in OpenAccess from 2022-12-10.
000893309 909CO $$ooai:juser.fz-juelich.de:893309$$pdnbdelivery$$pdriver$$pVDB$$popen_access$$popenaire
000893309 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)161348$$aForschungszentrum Jülich$$b3$$kFZJ
000893309 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)171551$$aForschungszentrum Jülich$$b4$$kFZJ
000893309 9101_ $$0I:(DE-588b)36225-6$$6P:(DE-Juel1)171551$$aRWTH Aachen$$b4$$kRWTH
000893309 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)157700$$aForschungszentrum Jülich$$b6$$kFZJ
000893309 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)156123$$aForschungszentrum Jülich$$b7$$kFZJ
000893309 9101_ $$0I:(DE-588b)36225-6$$6P:(DE-Juel1)156123$$aRWTH Aachen$$b7$$kRWTH
000893309 9131_ $$0G:(DE-HGF)POF4-122$$1G:(DE-HGF)POF4-120$$2G:(DE-HGF)POF4-100$$3G:(DE-HGF)POF4$$4G:(DE-HGF)POF$$9G:(DE-HGF)POF4-1223$$aDE-HGF$$bForschungsbereich Energie$$lMaterialien und Technologien für die Energiewende (MTET)$$vElektrochemische Energiespeicherung$$x0
000893309 9130_ $$0G:(DE-HGF)POF3-131$$1G:(DE-HGF)POF3-130$$2G:(DE-HGF)POF3-100$$3G:(DE-HGF)POF3$$4G:(DE-HGF)POF$$aDE-HGF$$bEnergie$$lSpeicher und vernetzte Infrastrukturen$$vElectrochemical Storage$$x0
000893309 9141_ $$y2021
000893309 915__ $$0StatID:(DE-HGF)0200$$2StatID$$aDBCoverage$$bSCOPUS$$d2021-01-27
000893309 915__ $$0StatID:(DE-HGF)0160$$2StatID$$aDBCoverage$$bEssential Science Indicators$$d2021-01-27
000893309 915__ $$0StatID:(DE-HGF)1160$$2StatID$$aDBCoverage$$bCurrent Contents - Engineering, Computing and Technology$$d2021-01-27
000893309 915__ $$0StatID:(DE-HGF)0600$$2StatID$$aDBCoverage$$bEbsco Academic Search$$d2021-01-27
000893309 915__ $$0StatID:(DE-HGF)0530$$2StatID$$aEmbargoed OpenAccess
000893309 915__ $$0StatID:(DE-HGF)0100$$2StatID$$aJCR$$bCHEM MATER : 2019$$d2021-01-27
000893309 915__ $$0StatID:(DE-HGF)9905$$2StatID$$aIF >= 5$$bCHEM MATER : 2019$$d2021-01-27
000893309 915__ $$0StatID:(DE-HGF)0113$$2StatID$$aWoS$$bScience Citation Index Expanded$$d2021-01-27
000893309 915__ $$0StatID:(DE-HGF)0150$$2StatID$$aDBCoverage$$bWeb of Science Core Collection$$d2021-01-27
000893309 915__ $$0StatID:(DE-HGF)0030$$2StatID$$aPeer Review$$bASC$$d2021-01-27
000893309 915__ $$0StatID:(DE-HGF)1150$$2StatID$$aDBCoverage$$bCurrent Contents - Physical, Chemical and Earth Sciences$$d2021-01-27
000893309 915__ $$0StatID:(DE-HGF)0300$$2StatID$$aDBCoverage$$bMedline$$d2021-01-27
000893309 915__ $$0StatID:(DE-HGF)0420$$2StatID$$aNationallizenz$$d2021-01-27$$wger
000893309 915__ $$0StatID:(DE-HGF)0199$$2StatID$$aDBCoverage$$bClarivate Analytics Master Journal List$$d2021-01-27
000893309 920__ $$lyes
000893309 9201_ $$0I:(DE-Juel1)IEK-9-20110218$$kIEK-9$$lGrundlagen der Elektrochemie$$x0
000893309 9801_ $$aFullTexts
000893309 980__ $$ajournal
000893309 980__ $$aVDB
000893309 980__ $$aUNRESTRICTED
000893309 980__ $$aI:(DE-Juel1)IEK-9-20110218
000893309 981__ $$aI:(DE-Juel1)IET-1-20110218