<i>Ab initio</i>investigation of defect formation at ZrO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>-CeO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>interfaces

Fronzi, Marco; Cereda, S.; Tateyama, Yoshitaka; Vita, Alessandro De; Traversa, Enrico

doi:10.1103/physrevb.86.085407

Cited by 16 publications

(18 citation statements)

References 29 publications

(24 reference statements)

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“…22,23 Similarly, recent density functional theory calculations performed on a CeO 2 /ZrO 2 junction, predicted lower oxygen vacancy formation energy at the interface (due to the strain state) than in the bulk (from 2.80 eV in bulk to 0.50 eV at the interfacial plane of CeO 2 ). 24 Nonetheless, as shown in Figure 5, the Ce-M 5 /M 4 intensity ratios collected from regions of the sample with different strain fields (compressive vs. tensile) as well as from a partially strain-relaxed 5 nm thick film are identical. This suggests that misfit strain is not the predominant factor in determining the Ce 3+ enrichment at the interface.…”

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confidence: 75%

Cerium reduction at the interface between ceria and yttria-stabilised zirconia and implications for interfacial oxygen non-stoichiometry

et al. 2014

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Epitaxial CeO2 films with different thickness were grown on Y2O3 stabilised Zirconia substrates. Reduction of cerium ions at the interface between CeO2 films and yttria stabilised zirconia substrates is demonstrated using aberration-corrected scanning transmission electron microscopy combined with electron energy-loss spectroscopy. It is revealed that most of the Ce ions were reduced from Ce4+ to Ce3+ at the interface region with a decay of several nanometers. Several possibilities of charge compensations are discussed. Irrespective of the details, such local non-stoichiometries are crucial not only for understanding charge transport in such hetero-structures but also for understanding ceria catalytic properties.

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confidence: 75%

Cerium reduction at the interface between ceria and yttria-stabilised zirconia and implications for interfacial oxygen non-stoichiometry

et al. 2014

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“…The use of epitaxial strain induced in a thin film by lattice mismatch with a substrate has been intensively studied for control of oxygen migration and the formation of oxygen defects in binary oxides [80,81,82,83,110,111,112,113,114] and ABO 3 perovskite oxides [7,85,86,115,116,117,118,119]. Theoretical studies [110,112] have shown that tensile (compressive) strain can decrease (increase) the formation energy of oxygen vacancies in CeO 2 .…”

Section: Control Of Oxygen Migration In Rp Oxidesmentioning

confidence: 99%

Controlling Oxygen Mobility in Ruddlesden–Popper Oxides

Lee

2017

Materials

120

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Discovering new energy materials is a key step toward satisfying the needs for next-generation energy conversion and storage devices. Among the various types of oxides, Ruddlesden–Popper (RP) oxides (A2BO4) are promising candidates for electrochemical energy devices, such as solid oxide fuel cells, owing to their attractive physicochemical properties, including the anisotropic nature of oxygen migration and controllable stoichiometry from oxygen excess to oxygen deficiency. Thus, understanding and controlling the kinetics of oxygen transport are essential for designing optimized materials to use in electrochemical energy devices. In this review, we first discuss the basic mechanisms of oxygen migration in RP oxides depending on oxygen nonstoichiometry. We then focus on the effect of changes in the defect concentration, crystallographic orientation, and strain on the oxygen migration in RP oxides. We also briefly review their thermal and chemical stability. Finally, we conclude with a perspective on potential research directions for future investigation to facilitate controlling oxygen ion migration in RP oxides.

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“…However, their studies did not consider the position of defect levels in the GaAs relative to the ZrO 2 band gap. The impact of native defect on device performance is still a subject of much debate [13][14][15][16][17].…”

Section: Introductionmentioning

confidence: 99%