Oxygen ion transport in La2NiO4‐based ceramics

Хартон, В.В.; Viskup, A.P.; Naumovich, E.N.; Marques, F.M.B.

doi:10.1039/a903276b

Cited by 230 publications

(202 citation statements)

References 28 publications

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“…The Co spin state representation is possible and important, on the other hand nontrivial in the DFT. While there are several reports regarding this for LaCoO 3 , there is scarce information for La 2 CoO 4 . The U-correction term taking into consideration the self-interaction errors can sensitively influence the spin state of the Co and the resulting energetics.…”

Section: Comparison With Experiments and Related Materialsmentioning

confidence: 99%

“…RP phases were shown to possess appropriate electrochemical, electrical and catalytic properties combined with thermal and mechanical stability. 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 .…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Comparison With Experiments and Related Materialsmentioning

confidence: 99%

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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“…24 The increased magnetic moment in the Nd 2−x Sr x NiO 4 system with increase in x is attributed to the frustration of AF pairing that originates from the mixed valence of Ni 2+ /Ni 3+ , while it showed a metal−semiconductor transition which is related to the onset of a charge density wave characteristic of half−filled conduction bands. 25 Kharton, et al 26 Their studies showed that the electrical conductivity for these compositions increased with the substitution of iron, but the electrical conductivity slightly decreased with copper substitution. La 2−x A x NiO 4 (A = Ca, Sr and Ba) system has been investigated by Tang, et al 27 and they have reported that the solubility limit was 0 ≤ x ≤ 0.6 for Ca, 0 ≤ x ≤ 1.5 for Sr and 0 ≤ x ≤ 1.1 for Ba.…”

Section: Introductionmentioning

confidence: 99%

Electronic and Magnetic Structures of Hole Doped Trilayer La_4–xSr_xNi₃O₈from First-Principles Calculations

et al. 2016

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“…Detailed descriptions of the experimental procedures and equipment, used for processing and characterization of dense La 2 NiO 4+δ membranes and physicochemical properties of lanthanum nickelate ceramics were published in previous works ( [39,40,[47][48][49][50][56][57][58] and references cited). The oxygen permeability measurements under ambient total pressure were performed using the electrochemical cells made of yttria-stabilized zirconia solid electrolyte; high-pressure permeation tests were carried out in the stainless steel chamber where a dense ceramic membrane was hermetically sealed onto a metallic tubular support [47].…”

Section: Modelling and Experimental Proceduresmentioning

confidence: 99%

“…The membrane material considered in the present work is intergrowth lanthanum-nickel oxide (La 2 NiO 4+δ ) [39][40][41][42][43] with K 2 NiF 4 -type structure. This composition and its derivatives exhibit a series of important advantages, namely quite high oxygen permeability, moderate thermal expansion compatible with glass-ceramic sealants and stainless steel, very low chemical-induced stresses and absence of alkaline-earth cations that may promote interaction with gaseous species such as CO 2 .…”

Section: Introductionmentioning

confidence: 99%

Simulation of a mixed-conducting membrane-based gas turbine power plant for CO2 capture: system level analysis of operation stability and individual process unit degradation

Colombo

Хартон

Viskup

et al. 2010

J Solid State Electrochem

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A gas turbine power plant for CO 2 capture, based on oxygen-permeable membranes with mixed ionicelectronic conductivity, was analysed with respect to longterm stability by means of numerical simulation. Due to the attractive transport and physicochemical properties of mixed-conducting La 2 NiO 4+δ , this nickelate was selected as a prototype membrane material for this application. Experiments showed very slow degradation of La 2 NiO 4+δ membranes at oxygen chemical potentials close to atmospheric conditions, which are associated with kinetic demixing and other microstructure-related factors. Interaction with CO 2 in the intermediate temperature range also leads to lower oxygen permeation, whilst increasing oxygen pressure may cause partial phase decomposition and microstructural changes, thus again limiting the range of possible operation conditions. The relevant operational constraints were included in a detailed membrane-based gas turbine power plant model. The membrane performance degradation with time was approximated by a linear function with average rate of 3.3% per 1,000 operation hours. Furthermore, performance deterioration of the gas turbine compressor and turbine were also considered. Simulations revealed that the power plant is substantially affected by degradation of the ceramic membranes and turbomachinery components. The already rather small operating window was further narrowed when compared with a conventional gas turbine power plant. Two different designs of the membrane-based power plant were analysed: (1) with and (2) without additional combustors (afterburners) between the membrane reactor and the gas turbine. Afterburners increase thermal efficiency as well as power output, but also lead to non-negligible CO 2 emissions. In order to have a frame of comparison, results for a conventional gas turbine power plant with degradation of turbomachinery components are also presented. Simulations representing changes in ambient temperature and fuel composition as well as failure incidents were executed to analyse the susceptibility of the gas turbine power plant to external and internal changes.

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Oxygen ion transport in La2NiO4‐based ceramics

Cited by 230 publications

References 28 publications

Interstitialcy diffusion of oxygen in tetragonal La₂CoO₄₊δ

Interstitialcy diffusion of oxygen in tetragonal La₂CoO₄₊δ

Electronic and Magnetic Structures of Hole Doped Trilayer La_4–xSr_xNi₃O₈from First-Principles Calculations

Simulation of a mixed-conducting membrane-based gas turbine power plant for CO2 capture: system level analysis of operation stability and individual process unit degradation

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Oxygen ion transport in La2NiO4‐based ceramics

Cited by 230 publications

References 28 publications

Interstitialcy diffusion of oxygen in tetragonal La2CoO4+δ

Interstitialcy diffusion of oxygen in tetragonal La2CoO4+δ

Electronic and Magnetic Structures of Hole Doped Trilayer La4–xSrxNi3O8from First-Principles Calculations

Simulation of a mixed-conducting membrane-based gas turbine power plant for CO2 capture: system level analysis of operation stability and individual process unit degradation

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Interstitialcy diffusion of oxygen in tetragonal La₂CoO₄₊δ

Interstitialcy diffusion of oxygen in tetragonal La₂CoO₄₊δ

Electronic and Magnetic Structures of Hole Doped Trilayer La_4–xSr_xNi₃O₈from First-Principles Calculations