Structure, thermal expansion and electrical conductivity of La2–Gd NiO4+δ (0.0 ≤x≤ 0.6) cathode materials for SOFC applications

Tsvinkinberg, Viktor A.; Tolkacheva, A. S.; Филонова, Е. А.; Гырдасова, О. И.; Пикалов, С. М.; Vorotnikov, V. A.; Вылков, А. И.; Москаленко, Н. И.; Pikalova, E. Yu.

doi:10.1016/j.jallcom.2020.156728

Cited by 28 publications

(14 citation statements)

References 63 publications

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“…To test the accuracy of calculation results, we compared the optimized unit cell parameters with the experimental data obtained from the neutron and X-ray diffraction data 56 and other GGA methods. 57,58 As is shown in Table 1, the predicted unit cell parameters at this work are a = b = 3.906 Å, c = 12.740 Å, and α = β = γ = 90°, which are in agreement with the experimental data and other calculation results. To eliminate the degeneracy, octahedral complexes will twist along the axial (i.e., z-axis) direction.…”

Section: Structures Of Pristine and Doped La 2 Nio 4 Withoutsupporting

confidence: 87%

Computational Screening of La₂NiO_4+δ Cathodes with Ni Site Doping for Solid Oxide Fuel Cells

et al. 2023

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Doping on the crystal structure is a common strategy to modify electronic conductivity, ion conductivity, and thermal stability. In this work, a series of transition metal elements (Fe, Co, Cu, Ru, Rh, Pd, Os, Ir, and Pt) doped at the Ni site of La2NiO4+δ compounds as cathode materials of solid oxide fuel cells (SOFCs) are explored based on first-principles calculations, through which the determinant factors for interstitial oxygen formations and migrations are discussed at an atomistic level. The interstitial oxygen formation and migration energies for doped La2NiO4 are largely reduced in contrast to the pristine La2NiO4+δ, which is explained by charge density distributions, charge density gradients, and Bader charge differences. In addition, based on a negative correlation between formation energy and migration barrier, the promising cathode materials for SOFCs were screened out between the doped systems. The Fe-doped structures of x = 0.25, Ru-doped structures of x = 0.25 and x = 0.375, Rh-doped structures of x = 0.50, and Pd-doped structures of x = 0.375 and x = 0.50 are screened out with interstitial oxygen formation energy less than −3 eV and migration barrier less than 1.1 eV. In addition, DOS analysis indicates that doping to La2NiO4+δ also facilitates the electron conductions. Our work provides a theoretical guideline for the optimization and design of La2NiO4+δ-based cathode materials by doping.

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Section: Structures Of Pristine and Doped La 2 Nio 4 Withoutsupporting

confidence: 87%

Computational Screening of La₂NiO_4+δ Cathodes with Ni Site Doping for Solid Oxide Fuel Cells

et al. 2023

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“…Additionally, Figure b presents a comparative analysis and compares the conductivity of similar cathodes with RP structures. It is worth noting that compared with previous research reports, ,,,,,− the NSNC6 cathode exhibits a significantly higher conductivity, which proves that NSNC6 has great potential as a cathode material for PCFCs.…”

Section: Resultsmentioning

confidence: 55%

“…Generally, mixed conductivity is one of the indispensable properties that must be considered when designing PCFC cathodes. Compared to the first-generation pure electron conductors such as La 0.8 Sr 0.2 MnO 3 (LSM), the second-generation mixed ionic and electronic conductors (MIECs) can significantly enhance ORR electrocatalytic activity due to the increased triple-phase boundaries (TPBs), further reducing the polarization loss. , Recently, as a type of MIECs, Ruddlesden–Popper (RP) oxides with the general formula A n +1 B n O 3 n +1 have attracted attention (A = lanthanide or alkaline earth metals, B = transition metals, n = the number of octahedral layers in perovskite-like stacks). Notably, their structure is completely different from the ABO 3 perovskite structure, and their significant advantage is that some oxygen overstoichiometry existed in the AO layer and the mutable valence states of B-site ions, resulting in excellent oxygen diffusion and surface exchange coefficients .…”

Section: Introductionmentioning

confidence: 99%

Highly Efficient A- and B-Site-Doped Ruddlesden–Popper Perovskite Oxide Nd_2–xSr_xNi_0.9Cu_0.1O_4+δ as a Cathode for PCFCs

Wang,

Wu,

Lin

et al. 2024

ACS Appl. Energy Mater.

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At medium and low operating temperatures, the slow reaction kinetics of the cathode is a significant limiting factor hindering proton ceramic fuel cell (PCFC) development. This work reports a Nd2–x Sr x Ni0.9Cu0.1O4+δ (x = 0, 0.2, 0.4, 0.6, 0.8, 1) Ruddlesden–Popper cathode through a combination strategy of A-site Sr2+ and B-site Cu2+ codoping. Appropriate Sr2+ doping has achieved the synergistic optimization of conductivity and electrocatalytic activity by modulating the amount of surface oxygen defects and the valence state of B-site Ni2+. Nd1.4Sr0.6Ni0.9Cu0.1O4+δ (NSNC6) exhibits a remarkably improved conductivity (exceeding 100 S cm–1 from 450 to 750 °C) and an enhanced electrocatalytic activity. The PCFC with the NSNC6-BZCNY triple-conducting cathode exhibits sufficient long-term stability and a maximum power density of 445 mW cm–2 at 650 °C, which is approximately 50% higher than that of the PCFC with the NSNC6 cathode, highlighting its potential as a cathode material for PCFCs.

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“…The Ruddlesden–Popper (RP) phases with the general formula of (AO)(ABO 3 ) n or A n+1 B n O 3n+1 consist of the perovskite layers ABO 3−δ alternating with the rock salt layers A 2 O 2+δ [ 58 , 60 , 63 , 69 , 129 , 159 , 285 , 286 , 287 , 288 , 289 , 290 ]. The important feature of RP phases, which makes them attractive SOFC cathodes and oxygen-separation-membrane materials, is a fine oxygen transport provided via the cooperative mechanism of oxygen migration.…”

Section: Oxygen and Hydrogen Mobility Of Materials For Membranes And ...mentioning

confidence: 99%

Design of Mixed Ionic-Electronic Materials for Permselective Membranes and Solid Oxide Fuel Cells Based on Their Oxygen and Hydrogen Mobility

et al. 2023

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Oxygen and hydrogen mobility are among the important characteristics for the operation of solid oxide fuel cells, permselective membranes and many other electrochemical devices. This, along with other characteristics, enables a high-power density in solid oxide fuel cells due to reducing the electrolyte resistance and enabling the electrode processes to not be limited by the electrode-electrolyte-gas phase triple-phase boundary, as well as providing high oxygen or hydrogen permeation fluxes for membranes due to a high ambipolar conductivity. This work focuses on the oxygen and hydrogen diffusion of mixed ionic (oxide ionic or/and protonic)–electronic conducting materials for these devices, and its role in their performance. The main laws of bulk diffusion and surface exchange are highlighted. Isotope exchange techniques allow us to study these processes in detail. Ionic transport properties of conventional and state-of-the-art materials including perovskites, Ruddlesden–Popper phases, fluorites, pyrochlores, composites, etc., are reviewed.

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Structure, thermal expansion and electrical conductivity of La2–Gd NiO4+δ (0.0 ≤x≤ 0.6) cathode materials for SOFC applications

Cited by 28 publications

References 63 publications

Computational Screening of La₂NiO_4+δ Cathodes with Ni Site Doping for Solid Oxide Fuel Cells

Computational Screening of La₂NiO_4+δ Cathodes with Ni Site Doping for Solid Oxide Fuel Cells

Highly Efficient A- and B-Site-Doped Ruddlesden–Popper Perovskite Oxide Nd_2–xSr_xNi_0.9Cu_0.1O_4+δ as a Cathode for PCFCs

Design of Mixed Ionic-Electronic Materials for Permselective Membranes and Solid Oxide Fuel Cells Based on Their Oxygen and Hydrogen Mobility

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Structure, thermal expansion and electrical conductivity of La2–Gd NiO4+δ (0.0 ≤x≤ 0.6) cathode materials for SOFC applications

Cited by 28 publications

References 63 publications

Computational Screening of La2NiO4+δ Cathodes with Ni Site Doping for Solid Oxide Fuel Cells

Computational Screening of La2NiO4+δ Cathodes with Ni Site Doping for Solid Oxide Fuel Cells

Highly Efficient A- and B-Site-Doped Ruddlesden–Popper Perovskite Oxide Nd2–xSrxNi0.9Cu0.1O4+δ as a Cathode for PCFCs

Design of Mixed Ionic-Electronic Materials for Permselective Membranes and Solid Oxide Fuel Cells Based on Their Oxygen and Hydrogen Mobility

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Computational Screening of La₂NiO_4+δ Cathodes with Ni Site Doping for Solid Oxide Fuel Cells

Computational Screening of La₂NiO_4+δ Cathodes with Ni Site Doping for Solid Oxide Fuel Cells

Highly Efficient A- and B-Site-Doped Ruddlesden–Popper Perovskite Oxide Nd_2–xSr_xNi_0.9Cu_0.1O_4+δ as a Cathode for PCFCs