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Andreev, O. L.; Pantyukhina, M. I.; Антонов, Б. Д.; Баталов, Н. Н.

doi:10.1023/a:1026672202194

Cited by 18 publications

(3 citation statements)

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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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“…Li 2 CO 3 reacts with YSZ and forms Li 2 ZrO 3 on YSZ electrolyte. The conductivity of Li 2 ZrO 3 synthesized with an excess of lithium carbonate was only 8.9 × 10 −5 S cm −1 , 42 which is much lower than that of YSZ (1.6 × 10 −2 S cm −1 ) at 650 °C. Therefore, the formed Li 2 ZrO 3 layer contributed to the increased ohmic resistance of YSZ electrolyte with time when YSZ was immersed in the molten carbonate eutectics.…”

Section: Resultsmentioning

confidence: 87%

Stability of YSZ and SDC in molten carbonate eutectics for hybrid direct carbon fuel cells

Zhou

Zhu

2014

RSC Adv.

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The hybrid direct carbon fuel cells (DCFCs) have drawn wide attention in generating electrical energy directly from carbon. Recent research has shown promising high peak power density, however, no good stability performance of this hybrid DCFC was presented. One of the concerns relating to the present hybrid concept is the stability of solid electrolyte in contact with corrosive molten carbonates eutectics.In this study, high temperature exposure tests of YSZ and SDC in the molten carbonates eutectics were conducted to characterize the corrosion as well as the effect of different atmosphere conditions on the stability of YSZ and SDC using scanning electron microscopy, X-ray diffraction, temperature programmed reaction experiments with a mass spectrometer and AC impedance spectroscopy. The results obtained in this study confirm the YSZ and SDC corrosion in the molten carbonates eutectics. YSZ is less corrosion resistant in the molten carbonate eutectics than SDC, but the mechanisms of YSZ and SDC corrosion reactions in the molten carbonates eutectics are different.

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“…Initial study of Li 2 ZrO 3 and Li 8 ZrO 6 conductivity revealed that their Li + -ion conductivity is 10 −3 -10 −4 S•cm −1 at 400 • C and due to their high activation energy they show quick lowering with drop of temperature [12,16]. In more recent publications it was reported that Li 2 ZrO 3 near 430 • C transforms into superionic state with sharp rise in ionic conductivity and a heavy drop in activation energy from 98.4 to 13.8 kJ•mol −1 [17]. A jump-like growth in Li ion conductivity at 400-470 • C was also recorded for Li 8 ZrO 6 [18].…”

Section: Introductionmentioning

confidence: 99%

Lithium-Cation Conductivity of Solid Solutions in Li6-xZr2-xAxO7 (A = Nb, Ta) Systems

2021

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Li6-xZr2-xAxO7 (A = Nb; Ta) system with 0 < x < 0.30 is synthesized by glycine-nitrate method. Boundaries of solid solutions based on monoclinic Li6Zr2O7 are determined; temperature (200–600 °C) and concentration dependences of conductivity are investigated. It is shown that monoclinic Li6Zr2O7 exhibits better transport properties compared to its triclinic modification. Li5.8Zr1.8Nb(Ta)0.2O7 solid solutions have a higher lithium-cation conductivity at 300 °C compared to solid electrolytes based on other lithium zirconates due the “open” structure of monoclinic Li6Zr2O7 and a high solubility of the doping cations.

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Cited by 18 publications

References 1 publication

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

Stability of YSZ and SDC in molten carbonate eutectics for hybrid direct carbon fuel cells

Lithium-Cation Conductivity of Solid Solutions in Li6-xZr2-xAxO7 (A = Nb, Ta) Systems

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Untitled

Cited by 18 publications

References 1 publication

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

Stability of YSZ and SDC in molten carbonate eutectics for hybrid direct carbon fuel cells

Lithium-Cation Conductivity of Solid Solutions in Li6-xZr2-xAxO7 (A = Nb, Ta) Systems

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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