Na<sup>+</sup> diffusion mechanism and transition metal substitution in tunnel-type manganese-based oxides for Na-ion rechargeable batteries

Quinzeni, Irene; Fujii, Kotaro; Bini, Marcella; Yashima, Masatomo; Tealdi, Cristina

doi:10.1039/d1ma00901j

Cited by 13 publications

(3 citation statements)

References 46 publications

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“…We do not observe indications of dynamical behavior between 230 K and 400 K (and higher for the other compositions) in the m + SR spectra, but 400 K is fully consistent with the expected onset temperature for Na-ion diffusion in sodium conductors. 75,76 Moreover, the activation energy experimentally estimated in this work (0.444 eV) is consistent with the activation energy for Na diffusion in sodium-ion conductors. 65 This value is signicantly higher than the activation energies of muon diffusion by lattice-activated tunneling and over-barrier hopping, measured in different systems to be in the range from 0.05 to 0.2 eV.…”

Section: Na-ion Diffusion Coefficientsupporting

confidence: 86%

Na-ion dynamics in the solid solution Na_xCa_1−xCr₂O₄ studied by muon spin rotation and neutron diffraction

Nocerino,

Forslund,

Sakurai

et al. 2024

Sustainable Energy Fuels

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Section: Na-ion Diffusion Coefficientsupporting

confidence: 86%

Na-ion dynamics in the solid solution Na_xCa_1−xCr₂O₄ studied by muon spin rotation and neutron diffraction

Nocerino,

Forslund,

Sakurai

et al. 2024

Sustainable Energy Fuels

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“…Atomistic simulations based on the classical pair potentials can provide beneficial evidence on diffusion pathways and activation energies. The present practice has been efficaciously applied to various ionic materials to compute migration pathways together with activation energies [48][49][50].…”

Section: Materials Exhibiting Long-range Fe-ion Diffusion With Low Ac...mentioning

confidence: 99%

Computational Study of Crystallography, Defects, Ion Migration and Dopants in Almandine Garnet

2022

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Almandine garnet has received considerable amounts of interest due to its application in manufacturing and engineering processes. Defect processes, Fe-ion diffusion pathways, and promising dopants on the Al, Fe, and Si sites are examined using classical pair potential simulations in almandine garnet. The cation antisite (Al–Si) defect cluster is the most favourable defect, highlighting the cation disorder in this material. A three-dimensional long-range Fe-ion diffusion pathway with an activation energy of 0.44 eV suggests that the ionic conductivity in this material is high. The most favourable isovalent dopants on the Fe, Al, and Si sites were found to be the Mn, Ga, and Ge, respectively. Subvalent doping of Ga on the Si site is a favourable process to increase the Fe content in this material.

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“…However, these materials intrinsically have an insulating-like nature (poor electronic mobility) and relatively low ionic diffusion properties that can prevent them from reaching high rates and power performances [ 13 ]. In SIBs, the charge carrier Na + has a larger radius than Li + (1.02 Å vs. 0.76 Å) as well as a heavier atom weight (23 g·mol −1 vs. 6.94 g·mol −1 ) [ 6 , 16 ]. However, the mass of the charge carrier represents a small percentage of the overall weight of the electrode material components, such that the difference in the theoretical specific capacity of the electrodes of both SIB and LIB technologies becomes smaller [ 4 ].…”

Section: Introductionmentioning

confidence: 99%

An Efficient Methodology Combining K-Means Machine Learning and Electrochemical Modelling for the Determination of Ionic Diffusivity and Kinetic Properties in Battery Electrodes

Capron

Couto

2023

Materials

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This paper presents an innovative and efficient methodology for the determination of the solid-state diffusion coefficient in electrode materials with phase transitions for which the assumption of applying the well-known formula from the work of Weppner et al. is not satisfied. This methodology includes a k-means machine learning screening of Galvanostatic Intermittent Titration Technique (GITT) steps, whose outcomes feed a physics-informed algorithm, the latter involving a pseudo-two-dimensional (P2D) electrochemical model for carrying out the numerical simulations. This methodology enables determining, for all of the 47 steps of the GITT characterization, the dependency of the Na+ diffusion coefficient as well as the reaction rate constant during the sodiation of an NVPF electrode to vary between 9 × 10−18 and 6.8 × 10−16 m2·s−1 and between 2.7 × 10−14 and 1.5 × 10−12 m2.5·mol−0.5·s−1, respectively. This methodology, also validated in this paper, is (a) innovative since it presents for the first time the successful application of unsupervised machine learning via k-means clustering for the categorization of GITT steps according to their characteristics in terms of voltage; (b) efficient given the considerable reduction in the number of iterations required with an average number of iterations equal to 8, and given the fact the entire experimental duration of each step should not be simulated anymore and hence can be simply restricted to the part with current and a small part of the rest period; (c) generically applicable since the methodology and its physics-informed algorithm only rely on “if” and “else” statements, i.e., no particular module/toolbox is required, which enables its replication and implementation for electrochemical models written in any programming language.

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Na⁺ diffusion mechanism and transition metal substitution in tunnel-type manganese-based oxides for Na-ion rechargeable batteries

Abstract: Structural, computational and electrochemical investigations are combined to study the intercalation properties of tunnel-type Na0.44MnO2 and Cu-substituted Na0.44MnO2.

Cited by 13 publications

References 46 publications

Na-ion dynamics in the solid solution Na_xCa_1−xCr₂O₄ studied by muon spin rotation and neutron diffraction

Na-ion dynamics in the solid solution Na_xCa_1−xCr₂O₄ studied by muon spin rotation and neutron diffraction

Computational Study of Crystallography, Defects, Ion Migration and Dopants in Almandine Garnet

An Efficient Methodology Combining K-Means Machine Learning and Electrochemical Modelling for the Determination of Ionic Diffusivity and Kinetic Properties in Battery Electrodes

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Na+ diffusion mechanism and transition metal substitution in tunnel-type manganese-based oxides for Na-ion rechargeable batteries

Abstract: Structural, computational and electrochemical investigations are combined to study the intercalation properties of tunnel-type Na0.44MnO2 and Cu-substituted Na0.44MnO2.

Cited by 13 publications

References 46 publications

Na-ion dynamics in the solid solution NaxCa1−xCr2O4 studied by muon spin rotation and neutron diffraction

Na-ion dynamics in the solid solution NaxCa1−xCr2O4 studied by muon spin rotation and neutron diffraction

Computational Study of Crystallography, Defects, Ion Migration and Dopants in Almandine Garnet

An Efficient Methodology Combining K-Means Machine Learning and Electrochemical Modelling for the Determination of Ionic Diffusivity and Kinetic Properties in Battery Electrodes

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Na⁺ diffusion mechanism and transition metal substitution in tunnel-type manganese-based oxides for Na-ion rechargeable batteries

Na-ion dynamics in the solid solution Na_xCa_1−xCr₂O₄ studied by muon spin rotation and neutron diffraction

Na-ion dynamics in the solid solution Na_xCa_1−xCr₂O₄ studied by muon spin rotation and neutron diffraction