Study of ion transport in Li2ZrO3 solid electrolytes with different lithium isotope ratios

Pantyukhina, M. I.; Obrosov, V. P.; Stepanov, A. P.; Воронин, В. И.; Баталов, Н. Н.

doi:10.1134/1.1780636

Cited by 12 publications

(5 citation statements)

References 2 publications

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“…Li 2 ZrO 3 is also a solid electrolyte lithium-cation conductor. − Similar to other lithium salts, such as Li 4 SiO 4 , Li 2 TiO 3 , LiMO 2 (M = Fe, Co, Ni, Cu), etc ., it is widely used in high-energy lithium secondary batteries because they are both ionic conductors and of the ternary oxides that are thermodynamically stable against Li. − In lithium-ion batteries, Li 2 ZrO 3 is a material of particular interest for anode application due to its excellent cycle performance and thermal stability, therefore it can also be used as a protective coating materials . During past several years, Li 2 ZrO 3 moieties were extensively explored as an effective reversible solid sorbent of CO 2 to fight global climate change. − Adsorption of CO 2 molecules on the surface of Li 2 ZrO 3, that forms a carbonate compound Li 2 CO 3 , takes place in step of Li + ions migration from bulk to the surface and reaction with CO 2 .…”

Section: Introductionmentioning

confidence: 99%

A First-Principles Density Function Theory Study of Tritium Diffusion in Li₂ZrO₃: Application for Producing Tritium

Paudel

Duan

2018

J. Phys. Chem. C

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The ceramic material Li2ZrO3 has superior thermo-physical and thermo-chemical properties and is highly compatible with other blanket materials used in nuclear reactors. Like LiAlO2, it could be used in the form of an annular pellet in tritium-producing burnable absorber rods (TPBARs) to produce tritium(3H) upon thermal neutron irradiation of lithium isotope (6Li). The radiation damaged pellet crystal contains vacancies, defects of its constituent elements, and several other trapping sites which hinder the 3H diffusion process and releasing behavior. In this study, we investigate the diffusion mechanisms of 3H and O3H species in Li2ZrO3 ceramic pellet in order to understand the effects on diffusion barriers and diffusion coefficients due to the presence of interstitial and substitutional Li defects, hydroxide (O–3H) vacancy defect, and of the interactions of 3H with O-vacancies in the radiation damaged Li2ZrO3 crystal. We consider several possible diffusion pathways of interstitial and substitutional 3H and its species in a defective supercell and calculate the activation energy barrier profiles. We find that the smallest activation energy barrier is 0.3 eV and corresponding diffusion coefficient at 600 K is 1.93 × 10–9 m2/s for 3H substitutional diffusion. The smallest 3H interstitial diffusion barrier and diffusion coefficient are found to be 0.34 eV and 3.25 × 10–9 m2/s. By examining several channels for diffusion, our results show the most likely diffusion mechanism of 3H migration is occurring along the c-direction by exchange of 3H within and between different Li sites. Our calculated results reveal that the smallest energy barrier for O3H diffusion is 0.75 eV which is when O3H is diffusing to the O–Li vacancy pair and the corresponding diffusion coefficient is 6.31 × 10–13 m2/s. In terms of 3H diffusion, the obtained results indicate that the performance of Li2ZrO3 could be better than γ-LiAlO2, a widely used ceramic material in TPBAR for producing 3H.

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Section: Introductionmentioning

confidence: 99%

A First-Principles Density Function Theory Study of Tritium Diffusion in Li₂ZrO₃: Application for Producing Tritium

Paudel

Duan

2018

J. Phys. Chem. C

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“…The formation of Li 2 ZrO 3 is inevitable when using ZrO 2 in LiCl-xLi 2 O melts, and with an increase in the content of Li 2 O, the stoichiometry of lithium zirconate changes to Li 6 Zr 2 O 7 and Li 8 ZrO 6 [6][7][8]. The coating of ceramics with a layer Processes 2023, 11, 1217 2 of 16 of lithium zirconate changes the conductivity from oxygen ion to cationic transport (by Li + -ions) [9][10][11][12][13][14]. The instability of electrolytes based on ZrO 2 in the corrosive environment of Li + -containing melts [15][16][17] has stimulated the search for alternative materials-that is, sensors of the activity of O 2− ions in melts.…”

Section: Introductionmentioning

confidence: 99%

Electrical Properties and Chemical Resistance of the Composites (1-x)Gd2Zr2O7·xMgO in Li-Containing Chloride Melts

et al. 2023

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Composites of (1-x)Gd2Zr2O7·xMgO were prepared by mixing gadolinium zirconate with freshly precipitated Mg(OH)2 followed by heat treatment at 1500 °C. Small concentrations of magnesium oxide dissolved in the complex oxide matrix of Gd2Zr2O7. This led to decrease in the lattice parameters of the matrix phase and a complex redistribution of Gd and Zr over the A and B sublattices. According to the impedance spectroscopy results of the studied samples, for (1-x)Gd2Zr2O7·xMgO (x = 0.05, 0.07, 0.10), the ionic conductivity was slightly higher than that for the undoped Gd2Zr2O7. The share of dominant ion transport did not change upon doping with magnesium oxide. The composites showed chemical resistance in a lithium halide (LiCl) melt and interacted with LiCl-xLi2O (x = 2 wt.%, 4 wt.%) melts at 650 °C with the formation of a Gd2O3 phase or a mixture of phases (Gd2O3, Li2ZrO3, ZrO2, LiGdO2, or LiGdCl2) on the ceramic surface, respectively.

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“…In this study, Li [37][38], allowing it to suppress unwanted reactions at the cathode/sulfide electrolyte interface, and to facilitate the movement of lithium ions during the charge-discharge process. A Li 2 O-ZrO 2 coating has already been applied to the cathode of ASSB cells and it showed enhanced electrochemical performance [38].…”

Section: Introductionmentioning

confidence: 99%

Enhanced Cathode/Sulfide Electrolyte Interface Stability Using an Li2ZrO3 Coating for All-Solid-State Batteries

Lee¹,

Park²

2018

J. Electrochem. Sci. Technol

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2 (NCA) cathode was applied to an all-solid-state cell employing a sulfide-based solid electrolyte. Sulfide-based solid electrolytes are preferable for all-solid-state cells because of their high ionic conductivity and good softness and elasticity. However, sulfides are very reactive with oxide cathodes, and this reduces the stability of the cathode/electrolyte interface of all-solid-state cells. Li 2 ZrO 3 is expected to be a suitable coating material for the cathode because it can suppress the undesirable reactions at the cathode/sulfide electrolyte interface because of its good stability and high ionic conductivity. Cells employing Li 2 ZrO 3 coated NCA showed superior capacity to those employing pristine NCA. Analysis by X-ray photoelectron spectroscopy and electron energy loss spectroscopy confirmed that the Li 2 ZrO 3 coating layer suppresses the propagation of S and P into the cathode and the reaction between the cathode and the sulfide solid electrolyte. These results show that Li 2 ZrO 3 coating is promising for reducing undesirable side reactions at the cathode/electrolyte interface of all-solid-state-cells.

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Study of ion transport in Li2ZrO3 solid electrolytes with different lithium isotope ratios

Cited by 12 publications

References 2 publications

A First-Principles Density Function Theory Study of Tritium Diffusion in Li₂ZrO₃: Application for Producing Tritium

A First-Principles Density Function Theory Study of Tritium Diffusion in Li₂ZrO₃: Application for Producing Tritium

Electrical Properties and Chemical Resistance of the Composites (1-x)Gd2Zr2O7·xMgO in Li-Containing Chloride Melts

Enhanced Cathode/Sulfide Electrolyte Interface Stability Using an Li2ZrO3 Coating for All-Solid-State Batteries

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Study of ion transport in Li2ZrO3 solid electrolytes with different lithium isotope ratios

Cited by 12 publications

References 2 publications

A First-Principles Density Function Theory Study of Tritium Diffusion in Li2ZrO3: Application for Producing Tritium

A First-Principles Density Function Theory Study of Tritium Diffusion in Li2ZrO3: Application for Producing Tritium

Electrical Properties and Chemical Resistance of the Composites (1-x)Gd2Zr2O7·xMgO in Li-Containing Chloride Melts

Enhanced Cathode/Sulfide Electrolyte Interface Stability Using an Li2ZrO3 Coating for All-Solid-State Batteries

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Product

Resources

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A First-Principles Density Function Theory Study of Tritium Diffusion in Li₂ZrO₃: Application for Producing Tritium

A First-Principles Density Function Theory Study of Tritium Diffusion in Li₂ZrO₃: Application for Producing Tritium