Structural disorder along the lithium diffusion pathway in cubically stabilized lithium manganese spinel II. Molecular dynamics calculation

Tateishi, Kenji; Boulay, Douglas du; Ishizawa, Nobuo; Kawamura, Katsuyuki

doi:10.1016/s0022-4596(03)00207-x

Cited by 23 publications

(21 citation statements)

References 15 publications

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“…Besides they could occupy 16c sites to stabilize the charge distribution. The occupation of the copper ions in the structure except 16d octahedral sites would provoke the ionic displacement causing to block the Li diffusion pathway from occupied sites to vacant sites, 8a tetrahedral sites to16c octahedral sites and then 8a tetrahedral sites [27,35,36]. Therefore, the capacity was reduced and the main loss of the discharge capacity occurred at 2.5 V plateau which observed due to the excess Li þ ions in 16c octahedral positions in the structure.…”

Section: Resultsmentioning

confidence: 99%

Electrochemical properties of nanocrystalline LiCuxMn2−xO4 (x = 0.2–0.6) particles prepared by ultrasonic spray pyrolysis method

Ebin¹,

Gürmen²,

Lindbergh³

2012

Materials Chemistry and Physics

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Section: Resultsmentioning

confidence: 99%

Electrochemical properties of nanocrystalline LiCuxMn2−xO4 (x = 0.2–0.6) particles prepared by ultrasonic spray pyrolysis method

Ebin¹,

Gürmen²,

Lindbergh³

2012

Materials Chemistry and Physics

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“…S4, ESI †). 46,47 Several new diffraction peaks located at 2y = 17.511, 20.251 and 28.791 were observed after 160th charging (Fig. 6a), which can be indexed to Fd% 3m symmetry (a = 8.044 Å).…”

Section: Xrd 7 LI Nmr and Pdf Analysismentioning

confidence: 99%

Nanoscale spinel LiFeTiO₄for intercalation pseudocapacitive Li⁺storage

Chen

Knapp

Yavuz

et al. 2015

Phys. Chem. Chem. Phys.

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Intercalation pseudocapacitive Li(+) storage has been recognized recently in metal oxide materials, wherein Li(+) intercalation into the lattice is not solid-state diffusion-limited. This may bridge the performance gap between electrochemical capacitors and battery materials. To date, only a few materials with desired crystal structure and with well-defined nanoarchitectures have been found to exhibit such attractive behaviour. Herein, we report for the first time that nanoscale spinel LiFeTiO4 as a cathode material for Li-ion batteries exhibits intercalation pseudocapacitive Li(+) storage behaviour. Nanoscale LiFeTiO4 nanoparticles with native carbon coating were synthesized by a sol-gel route. A fast and large-amount of Li(+) storage (up to 1.6 Li(+) per formula unit over cycling) in the nanoscale LiFeTiO4 host has been achieved without compromising kinetics.

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“…Other self-diffusion measurements have been reported using 2D exchange nuclear magnetic resonance, 11 quasielastic neutron scattering, 12 and muon spin relaxation. 13 Computational studies have predicted many important physical properties relating the ionic diffusion, including activation barriers for site hopping, 2,3,14 diffusion pathways, 15 vacancy formation energies, 14,16 tracer diffusion coefficients from the mean square displacement, 17 and the thermodynamic factor from the fluctuation of the number of particles. 18 In particular, the tracer diffusion coefficient is directly related to the mean square displacements obtained in molecular dynamics (MD) simulations, 19−21 making the D* an ideal parameter for comparing with calculations.…”

Section: ■ Introductionmentioning

confidence: 99%

Tracer Diffusion Coefficients of Li Ions in Li_xMn₂O₄ Thin Films Observed by Isotope Exchange Secondary Ion Mass Spectrometry

et al. 2020

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Tracer diffusion coefficients D* of lithium ions in Li x Mn2O4 (0.2 < x < 1) thin films were measured as a function of the composition x by using secondary ion mass spectrometry. For this purpose, a new “step-isotope-exchange method” was developed to observe the time dependence of the 6Li isotope concentration ratio in the Li x Mn2O4 film which is in contact with a 6Li-enriched electrolyte to exchange Li+ ions. A steep decrease in D* depending on the Li composition was observed for Li x Mn2O4, with D* = 8 × 10–13 cm2 s–1 for x = 0.2 and decreasing to 1.5 × 10–17 cm2 s–1 for x = 1.0 (bulk diffusion coefficient, D b *). This behavior is well explained by a vacancy diffusion model for the α phase on Li x Mn2O4 (0.77 < x < 1.0). Chemical diffusion coefficients D̃ were also measured in the range of 0.2 < x < 1.0 by an electrochemical method, which was compared with the D* to evaluate the effect of thermodynamic factors. The thermodynamic factors and interactions between Li+ ions were found to strongly influence the chemical diffusion coefficient. The tracer diffusion measurements are important to understand the charge–discharge mechanism in the electrodes of lithium-ion batteries.

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Structural disorder along the lithium diffusion pathway in cubically stabilized lithium manganese spinel II. Molecular dynamics calculation

Cited by 23 publications

References 15 publications

Electrochemical properties of nanocrystalline LiCuxMn2−xO4 (x = 0.2–0.6) particles prepared by ultrasonic spray pyrolysis method

Electrochemical properties of nanocrystalline LiCuxMn2−xO4 (x = 0.2–0.6) particles prepared by ultrasonic spray pyrolysis method

Nanoscale spinel LiFeTiO₄for intercalation pseudocapacitive Li⁺storage

Tracer Diffusion Coefficients of Li Ions in Li_xMn₂O₄ Thin Films Observed by Isotope Exchange Secondary Ion Mass Spectrometry

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Structural disorder along the lithium diffusion pathway in cubically stabilized lithium manganese spinel II. Molecular dynamics calculation

Cited by 23 publications

References 15 publications

Electrochemical properties of nanocrystalline LiCuxMn2−xO4 (x = 0.2–0.6) particles prepared by ultrasonic spray pyrolysis method

Electrochemical properties of nanocrystalline LiCuxMn2−xO4 (x = 0.2–0.6) particles prepared by ultrasonic spray pyrolysis method

Nanoscale spinel LiFeTiO4for intercalation pseudocapacitive Li+storage

Tracer Diffusion Coefficients of Li Ions in LixMn2O4 Thin Films Observed by Isotope Exchange Secondary Ion Mass Spectrometry

Contact Info

Product

Resources

About

Nanoscale spinel LiFeTiO₄for intercalation pseudocapacitive Li⁺storage

Tracer Diffusion Coefficients of Li Ions in Li_xMn₂O₄ Thin Films Observed by Isotope Exchange Secondary Ion Mass Spectrometry