Electrochemical performance and lithium-ion insertion/extraction mechanism studies of the novel Li2ZrO3 anode materials

Dong, Youzhong; Zhao, Yanming; He, Dannong; Huang, Jiawei

doi:10.1016/j.electacta.2015.01.220

Cited by 36 publications

(22 citation statements)

References 32 publications

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“…10 Lithium zirconates, on the other hand, are much better known in materials science. [11][12][13][14][15] Li2ZrO3 has been reported to be a possible tritium breeding material for future fusion reactors. 14 In addition, it can be used to protect lithium-ion battery cathode materials, 11,12 and its application as an anode material in lithium-ion batteries has also been studied.…”

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confidence: 99%

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Studies on solid state reactions of atomic layer deposited thin films of lithium carbonate with hafnia and zirconia

Mäntymäki

Atosuo

Heikkilä

et al. 2019

Journal of Vacuum Science &Amp; Technology A: Vacuum, Surfaces, and Films

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In this paper, results on the solid state reactions of atomic layer deposited Li2CO3 with HfO2 and ZrO2 are reported. A Li2CO3 film was deposited on top of hafnia and zirconia, and the stacks were annealed at various temperatures in air to remove the carbonate and facilitate lithium diffusion into the oxides. It was found that Li + ions are mobile in hafnia and zirconia at high temperatures, diffusing to the film-substrate interface and forming silicates with the Si substrate during heating. Based on grazing incidence X-ray diffraction (GIXRD) experiments, no changes in the oxide phases take place during this process. Field emission scanning electron microscopy (FESEM) images reveal that some surface defects are formed on the transition metal oxide surfaces during lithium diffusion. 2 We also show that lithium can diffuse through hafnia and react with a potential lithiumion battery electrode material TiO2 residing below the HfO2 layer, forming Li2TiO3.

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confidence: 99%

“…14 In addition, it can be used to protect lithium-ion battery cathode materials, 11,12 and its application as an anode material in lithium-ion batteries has also been studied. 13 Doped Li8ZrO6, on the other hand, has been suggested as a possible cathode material for Li-ion batteries. 15,16…”

mentioning

confidence: 99%

Studies on solid state reactions of atomic layer deposited thin films of lithium carbonate with hafnia and zirconia

Mäntymäki

Atosuo

Heikkilä

et al. 2019

Journal of Vacuum Science &Amp; Technology A: Vacuum, Surfaces, and Films

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“…Li 2 ZrO 3 is a material that has been used or considered for numerous applications including anode in lithium ion batteries [1], solid sorbent for reversible capture of CO 2 [2][3][4][5][6], ceramic breeder for helium-cooled pebble bed blankets in reactors [7][8][9][10], as well as a coating for anodes and cathodes [11,12]. Energy storage applications require a high Li diffusion coefficient and a stable electrochemical performance.…”

Section: Introductionmentioning

confidence: 99%

Defect processes in Li2ZrO3: insights from atomistic modelling

Kordatos

Christopoulos

Kelaidis

et al. 2017

J Mater Sci: Mater Electron

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density functional theory (DFT) simulations in conjunction with experimental nuclear magnetic resonance (NMR) in order to investigate the Li ion migration mechanisms. Disorder in the anion sublattice can impact the material properties and the diffusion of point defects [14,15]. This is a common future in energy related materials where intrinsic disorder and doping can influence the formation (i.e. concentration of point defects mediating diffusion) and the migration (i.e. the energy barriers for diffusion) [16][17][18][19]. Controlling point defects such as vacancies is important for semiconductors, superconductors, and oxides [20][21][22][23][24][25][26][27][28]. A way to defect engineer the concentration and clustering of point defects in the anion sublattice (for example oxygen vacancies) is via the introduction of dopants. This is effectively to maintain charge balance in the lattice [29]. For example the introduction of two trivalent dopants in the tetravalent cerium site in CeO 2 can be charge balanced by the formation of an oxygen vacancy. Therefore the introduction of trivalent dopants in CeO 2 is an efficient way to form oxygen vacancies at concentrations higher than the equilibrium concentration [29].Atomistic simulation is an efficient and powerful way to understand the energetics of point defects in energy materials [30][31][32]. The main aim of the present study is to systematically investigate the intrinsic defect processes and impact of doping in Li 2 ZrO 3 using DFT. In particular, we consider here divalent (Mg, Zn, Ca, Cd, Sr, Ba), trivalent (Al, Ga, Sc, In, Y) and tetravalent (Si, Ge, Ti, Sn, Pb, Ce) substitutionals and their association with oxygen vacancies.Abstract Lithium zirconate (Li 2 ZrO 3 ) is an important material that is considered as an anode in lithium-ion batteries and as a nuclear reactor breeder material. The intrinsic defect processes and doping can impact its material properties. In the present study we employ density functional theory calculations to calculate the defect processes and doping in Li 2 ZrO 3 . Here we show that the lithium Frenkel is the dominant intrinsic defect process and that dopants substituting in the zirconium site strongly associate with oxygen vacancies. In particular, it is calculated that divalent dopants more strongly bind with oxygen vacancies, with trivalent dopants following in binding energies and even tetravalent dopands having significant binding energies. The results are discussed in view of the application of Li 2 ZrO 3 in energy applications.

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“…Specially, Dong et al . reported the Li 2 ZrO 3 anode materials prepared by the classical solid‐state reaction (Figure ).…”

Section: Lithium‐ion Batteriesmentioning

confidence: 99%

Zirconium‐Based Materials for Electrochemical Energy Storage

Wang

Xiao

et al. 2019

ChemElectroChem

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materials have emerged as momentous candidates for next-generation batteries and supercapacitors, owing to their distinctive chemical and physical properties. For instance, garnet-Li 7 La 3 Zr 2 O 12 can be used as an electrolyte for solid-state lithium-ion batteries, which delivers high bulk lithium-ion conductivities in the range of 4.0 × 10 À 4 S cm À 1 at 20°C. We provide a comprehensive review of up-to-date research progress in zirconium-based materials. The most recent advances in the field of zirconium-based electrodes, electrolytes, coatings, and separator materials for rechargeable batteries and supercapacitors are summarized. Moreover, the electrochemical performances in terms of the specific capacity, rate capability, and cycling stability of zirconium-based materials are reported. Finally, we discuss the limitations and challenges of zirconium-based energy storage materials, followed by their present status and prospects for future research. We believe that this Review will be helpful for researchers and scientists who are seeking promising materials for batteries and supercapacitors.

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Electrochemical performance and lithium-ion insertion/extraction mechanism studies of the novel Li2ZrO3 anode materials

Cited by 36 publications

References 32 publications

Studies on solid state reactions of atomic layer deposited thin films of lithium carbonate with hafnia and zirconia

Studies on solid state reactions of atomic layer deposited thin films of lithium carbonate with hafnia and zirconia

Defect processes in Li2ZrO3: insights from atomistic modelling

Zirconium‐Based Materials for Electrochemical Energy Storage

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