Using in situ X-ray absorption spectroscopy to study the local structure and oxygen ion conduction mechanism in (La0.6Sr0.4)(Co0.2Fe0.8)O3−δ

Itoh, Takanori; Nakayama, Masanobu

doi:10.1016/j.jssc.2012.03.021

Cited by 27 publications

(22 citation statements)

References 34 publications

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“…In other words, the oxygen vacancies are preferred close to the cobalt ions but not close to the iron ions. Similar results were also obtained by Itoh et al [31,32] and Mueller et al [33]. In addition, independent and detailed theoretical investigations on the oxygen vacancy formation in cubic BSCF which were performed oxygen pathways in orthorhombic BSCF and the results are shown in Figure 6.…”

Section: Resultssupporting

confidence: 83%

Detailed insights into the structural properties and oxygen-pathways in orthorhombic Ba0.5Sr0.5Co0.8Fe0.2O3–δ by electronic-structure theory

et al. 2012

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A number of structural properties of orthorhombic Ba0.5Sr0.5Co0.8Fe0.2O3- (BSCF) have been investigated by means of quantum-chemical calculations based on densityfunctional theory (DFT) and compared with experimental results. The role of the cation arrangements and the location of the oxygen vacancies within the orthorhombic structure have been evaluated and explained by means of bond-analytical techniques.Moreover, a detailed investigation of all oxygen pathways within orthorhombic BSCF

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Section: Resultssupporting

confidence: 83%

Detailed insights into the structural properties and oxygen-pathways in orthorhombic Ba0.5Sr0.5Co0.8Fe0.2O3–δ by electronic-structure theory

et al. 2012

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“…35,[54][55][56][57][58][59] The normalized XANES spectra and pre-edge peaks of the Co K-edge are shown in Fig. This relationship has been extensively studied for a number of transition metal perovskite oxides.…”

Section: X-ray Absorption Spectramentioning

confidence: 99%

“…This relationship has been extensively studied for a number of transition metal perovskite oxides. 35,[54][55][56][57][58][59] The normalized XANES spectra and pre-edge peaks of the Co K-edge are shown in Fig. 10(a) and (b), respectively.…”

Section: X-ray Absorption Spectramentioning

confidence: 99%

Correlation between structure and mixed ionic–electronic conduction mechanism for (La_1−xSr_x)CoO_3−δ using synchrotron X-ray analysis and first principles calculations

et al. 2015

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The mechanism of mixed ionic-electronic conduction (MIEC) for (La 1Àx Sr x )CoO 3Àd (LSC) (x ¼ 0.00-0.50) was investigated by experimental as well as theoretical studies which included Rietveld refinements, maximum entropy method (MEM) analysis, X-ray absorption spectroscopy, and first principles calculations (FPCs). The correlations among MIEC, structural parameters, i.e., the bond length, the bond angle, electron density, and the spin configuration, were discussed from the practical results. Moreover, these correlations were verified by FPC, and interpreted by the band structure and the total energy of LSC. The electronic conductivity was affected by the Co-O-Co bond angle, electron densities, and the spin state. In particular, the spin transition from the low to high spin state was accompanied by the cross-over from semiconductor to metallic at x ¼ 0.15. Concerning the oxide ion diffusion, LSC has large anisotropic atomic displacement parameters of the oxide ion sites, in the vertical direction of the Co-O bond, which associate with the high oxide ion diffusion. The total energy of LSC during the migration of the oxide ion was also calculated with varying Sr content, lattice parameters, and symmetries by using FPC. Consequently, the symmetry of LSC is more effective to reduce the activation energy of oxide ion diffusion than Sr content and lattice parameters.

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“…Integration over the first Brillouin zone was performed with Gaussian smearing (σ = 0.05 eV). Structural relaxation, including lattice parameters and fractional coordinates, was performed for the 80-atom rhombohedral LaCoO 3 bulk structure (a 2 × 2 × 2 supercell of the unit cell) according to the previous reports [39,40].…”

Section: First-principles Density Functional Theory Calculationsmentioning

confidence: 99%

First-principles study of the morphology and surface structure of LaCoO₃ and La_0.5Sr_0.5Fe_0.5Co_0.5O₃ perovskites as air electrodes for solid oxide fuel cells

Nakayama

Nishii

Watanabe

et al. 2021

Science and Technology of Advanced Materials: Methods

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Using in situ X-ray absorption spectroscopy to study the local structure and oxygen ion conduction mechanism in (La0.6Sr0.4)(Co0.2Fe0.8)O3−δ

Cited by 27 publications

References 34 publications

Detailed insights into the structural properties and oxygen-pathways in orthorhombic Ba0.5Sr0.5Co0.8Fe0.2O3–δ by electronic-structure theory

Detailed insights into the structural properties and oxygen-pathways in orthorhombic Ba0.5Sr0.5Co0.8Fe0.2O3–δ by electronic-structure theory

Correlation between structure and mixed ionic–electronic conduction mechanism for (La_1−xSr_x)CoO_3−δ using synchrotron X-ray analysis and first principles calculations

First-principles study of the morphology and surface structure of LaCoO₃ and La_0.5Sr_0.5Fe_0.5Co_0.5O₃ perovskites as air electrodes for solid oxide fuel cells

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Using in situ X-ray absorption spectroscopy to study the local structure and oxygen ion conduction mechanism in (La0.6Sr0.4)(Co0.2Fe0.8)O3−δ

Cited by 27 publications

References 34 publications

Detailed insights into the structural properties and oxygen-pathways in orthorhombic Ba0.5Sr0.5Co0.8Fe0.2O3–δ by electronic-structure theory

Detailed insights into the structural properties and oxygen-pathways in orthorhombic Ba0.5Sr0.5Co0.8Fe0.2O3–δ by electronic-structure theory

Correlation between structure and mixed ionic–electronic conduction mechanism for (La1−xSrx)CoO3−δ using synchrotron X-ray analysis and first principles calculations

First-principles study of the morphology and surface structure of LaCoO3 and La0.5Sr0.5Fe0.5Co0.5O3 perovskites as air electrodes for solid oxide fuel cells

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Correlation between structure and mixed ionic–electronic conduction mechanism for (La_1−xSr_x)CoO_3−δ using synchrotron X-ray analysis and first principles calculations

First-principles study of the morphology and surface structure of LaCoO₃ and La_0.5Sr_0.5Fe_0.5Co_0.5O₃ perovskites as air electrodes for solid oxide fuel cells