Composition and conductivity of some nickelates

Vashook, V.; Yushkevich, I. I.; Kokhanovsky, L.V.; Makhnach, L. V.; Tolochko, S.P.; Kononyuk, I.F.; Ullmann, H.; Altenburg, H.

doi:10.1016/s0167-2738(98)00478-0

Cited by 124 publications

(128 citation statements)

References 12 publications

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“…Temperature-programmed reduction experiments on nickelates in hydrogen have shown that interstitial oxygen ions are more weakly bonded in the structure [13]. This is consistent with the fact that the oxygen release in air starts at a much lower temperature in La 2 NiO 4+ compared to La 2-x Sr x NiO 4- (x = 1 or 1.4).…”

Section: Discussionsupporting

confidence: 77%

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High-temperature oxygen non-stoichiometry, conductivity and structure in strontium-rich nickelates La2−xSrxNiO4−δ (x=1 and 1.4)

Makhnach¹,

Pankov²,

Strobel³

2008

Materials Chemistry and Physics

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Section: Discussionsupporting

confidence: 77%

“…Interestingly, the oxygen release from these quaternary phases begins at a temperature about 200°C higher than for La 2 NiO 4± [3,6]. Figure 2 shows the variation of electrical resistivity of nickelates with three different strontium contents with temperature (Т) up to 1100°C.…”

Section: Synthesis and Oxygen Contentmentioning

confidence: 99%

High-temperature oxygen non-stoichiometry, conductivity and structure in strontium-rich nickelates La2−xSrxNiO4−δ (x=1 and 1.4)

Makhnach¹,

Pankov²,

Strobel³

2008

Materials Chemistry and Physics

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“…In particular, La 2 NiO 4 and related materials with the K 2 NiF 4 structure (A 2 BO 4 or the first members of the RP series) are considered for oxygen sensors, oxygen separation membranes and as cathodes for intermediate temperature SOFCs (ITSOFCs). [1][2][3][4][5][6][7][8][9][10][11][12] These materials exhibit an oxygen hyperstoichiometry that significantly influences the oxygen transport (see for example ref. 3 and references therein).…”

Section: Introductionmentioning

confidence: 99%

Anisotropic oxygen diffusion in tetragonal La₂NiO_4+δ: molecular dynamics calculations

et al. 2010

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Molecular dynamics simulations, used in conjunction with a set of Born model potentials, have been employed to study oxygen transport in tetragonal La 2 NiO 4+d . We predict an interstitialcy mechanism with an activation energy of migration of 0.51 eV in the temperature range 800-1100 K. The simulations are consistent with the most recent experiments. The prevalence of oxygen diffusion in the a-b plane accounts for the anisotropy observed in measurements of diffusivity in tetragonal La 2 NiO 4+d .

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“…3,4 Additionally, the first members of the RP series with n = 1, A 2 BO 4 , that exhibit the K 2 NiF 4 structure are also being considered for oxygen sensors and oxygen separation membranes. [5][6][7][8][9][10][11][12][13][14][15][16][17] These materials have been extensively investigated since the observation of high-temperature superconductivity in La 2Àx Ba x CuO 4 . 18 An interesting and recent example of a composite SOFC cathode has been the work of Sase et al, 19 which demonstrated higher transport and an oxygen exchange rate that was higher by three orders of magnitude at the interface of the perovskite (La,Sr)CoO 3 and the RP phase (La,Sr) 2 CoO 4 .…”

Section: Introductionmentioning

confidence: 99%

Interstitialcy diffusion of oxygen in tetragonal La₂CoO₄₊δ

Kushima

Parfitt

Chroneos

et al. 2011

Phys. Chem. Chem. Phys.

107

105

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We report on the mechanism and energy barrier for oxygen diffusion in tetragonal La 2 CoO 4+d . The first principles-based calculations in the Density Functional Theory (DFT) formalism were performed to precisely describe the dominant migration paths for the interstitial oxygen atom in La 2 CoO 4+d . Atomistic simulations using molecular dynamics (MD) were performed to quantify the temperature dependent collective diffusivity, and to enable a comparison of the diffusion barriers found from the force field-based simulations to those obtained from the first principlesbased calculations. Both techniques consistently predict that oxygen migrates dominantly via an interstitialcy mechanism. The single interstitialcy migration path involves the removal of an apical lattice oxygen atom out from the LaO-plane and placing it into the nearest available interstitial site, whilst the original interstitial replaces the displaced apical oxygen on the LaO-plane. The facile migration of the interstitial oxygen in this path is enabled by the cooperative titling-untilting of the CoO 6 octahedron. DFT calculations indicate that this process has an activation energy significantly lower than that of the direct interstitial site exchange mechanism. For 800-1000 K, the MD diffusivities are consistent with the available experimental data within one order of magnitude. The DFT-and the MD-predictions suggest that the diffusion barrier for the interstitialcy mechanism is within 0.31-0.80 eV. The identified migration path, activation energies and diffusivities, and the associated uncertainties are discussed in the context of the previous experimental and theoretical results from the related Ruddlesden-Popper structures.

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Composition and conductivity of some nickelates

Cited by 124 publications

References 12 publications

High-temperature oxygen non-stoichiometry, conductivity and structure in strontium-rich nickelates La2−xSrxNiO4−δ (x=1 and 1.4)

High-temperature oxygen non-stoichiometry, conductivity and structure in strontium-rich nickelates La2−xSrxNiO4−δ (x=1 and 1.4)

Anisotropic oxygen diffusion in tetragonal La₂NiO_4+δ: molecular dynamics calculations

Interstitialcy diffusion of oxygen in tetragonal La₂CoO₄₊δ

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Composition and conductivity of some nickelates

Cited by 124 publications

References 12 publications

High-temperature oxygen non-stoichiometry, conductivity and structure in strontium-rich nickelates La2−xSrxNiO4−δ (x=1 and 1.4)

High-temperature oxygen non-stoichiometry, conductivity and structure in strontium-rich nickelates La2−xSrxNiO4−δ (x=1 and 1.4)

Anisotropic oxygen diffusion in tetragonal La2NiO4+δ: molecular dynamics calculations

Interstitialcy diffusion of oxygen in tetragonal La2CoO4+δ

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Anisotropic oxygen diffusion in tetragonal La₂NiO_4+δ: molecular dynamics calculations

Interstitialcy diffusion of oxygen in tetragonal La₂CoO₄₊δ