Investigation of the electrostatic potential of a grain boundary in Y-substituted BaZrO<sub>3</sub> using inline electron holography

Bondevik, Tarjei; Ness, Heine; Bazioti, Calliope; Norby, Truls; Løvvik, Ole Martin; Koch, Christoph T.; Prytz, Øystein

doi:10.1039/c9cp02676b

Cited by 11 publications

(8 citation statements)

References 32 publications

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“…Experimental evidence of carrier redistribution is provided by off-axis electron holography because carrier redistribution causes a built-in potential change 28 . First, an initial electron hologram is acquired using an objective spherical aberration corrected TEM.…”

Section: Resultsmentioning

confidence: 99%

Self-organized hetero-nanodomains actuating super Li+ conduction in glass ceramics

Wang

Liu

et al. 2023

Nat Commun

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Easy-to-manufacture Li2S-P2S5 glass ceramics are the key to large-scale all-solid-state lithium batteries from an industrial point of view, while their commercialization is greatly hampered by the low room temperature Li+ conductivity, especially due to the lack of solutions. Herein, we propose a nanocrystallization strategy to fabricate super Li+-conductive glass ceramics. Through regulating the nucleation energy, the crystallites within glass ceramics can self-organize into hetero-nanodomains during the solid-state reaction. Cryogenic transmission electron microscope and electron holography directly demonstrate the numerous closely spaced grain boundaries with enriched charge carriers, which actuate superior Li+-conduction as confirmed by variable-temperature solid-state nuclear magnetic resonance. Glass ceramics with a record Li+ conductivity of 13.2 mS cm−1 are prepared. The high Li+ conductivity ensures stable operation of a 220 μm thick LiNi0.6Mn0.2Co0.2O2 composite cathode (8 mAh cm−2), with which the all-solid-state lithium battery reaches a high energy density of 420 Wh kg−1 by cell mass and 834 Wh L−1 by cell volume at room temperature. These findings bring about powerful new degrees of freedom for engineering super ionic conductors.

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Section: Resultsmentioning

confidence: 99%

Self-organized hetero-nanodomains actuating super Li+ conduction in glass ceramics

Wang

Liu

et al. 2023

Nat Commun

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“…Interestingly, the DFT study has explored a novel structural aspect, is the electrostatic potential of BZO in its doped state. Spectroscopy studies suggest that Ba vacancy at the grain boundary contributes to the potential well, while DFT justi es that statement by demonstrating reduced atomic density at the grain boundary region [226].…”

Section: Theoretical Studies On Bzo Proton Conductormentioning

confidence: 95%

Recent progress in the experimental and theoretical studies on the barium zirconate proton conductors: A review

Hossain¹,

Biswas²,

Chanda³

et al. 2021

Preprint

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There have been significant developments of solid-state-ion conducting energy materials and perovskite-based oxides those exhibit excellent proton conduction at intermediate temperatures. In contrast to high-temperature oxygen ion-conducting oxides or low-temperature proton-conducting polymers, perovskite oxides have obtained distinguished attention because of their diversified structural aspects and potential applications. Highly stable and conductive electrolytes with improved electrochemical and thermochemical properties are in great demand in numerous fields such as portable electronics and transport systems, energy storage, fuel cells, etc. This review focuses on recent development in the proton-conducting performance of BaZrO 3 (BZO) energy materials. This study aims to integrate the fundamentals of proton conducting BZO perovskites in the prospect of the recent development in materials science and computational engineering. Therefore, in the first half of this review, the basic overview of the BZO perovskites structure, fundamentals of working principles, fabrication, and processing methods underlying the successful development of these materials with superior performance is discussed. The second part principally concentrates on the significant improvement towards higher conductive BZO perovskite fabrication with the help of theoretical studies via density functional theory (DFT) based first-principles calculation and molecular dynamics (MD) simulation followed by the prominent applications in low-temperature solid oxide fuel cells. The presented information on in-depth analysis of the physical properties of barium zirconate from experimental and theoretical studies will guide aspirants in further conducting research in this field near future.

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“…Increased structural resistance is invoked on rare occasion in the literature [34–36] . In some cases, there are, however, problems with the analyses, mainly because there is no approach available that selectively probes the intrinsic structural grain‐boundary resistance.…”

Section: Figurementioning

confidence: 99%

“…Increased structural resistance is invoked on rare occasion in the literature. [34][35][36] In some cases, there are, however, problems with the analyses, mainly because there is no approach available that selectively probes the intrinsic structural grainboundary resistance. Experimental grain-boundary resistances reported so far may conceivably contain contributions both from space-charge effects and from the structural perturbation.…”

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confidence: 99%

The Intrinsic Structural Resistance of a Grain Boundary to Transverse Ionic Conduction

et al. 2020

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Ion transport across grain boundaries in diverse polycrystalline ionic conductors is often found to be hindered. Such behaviour is commonly attributed to the presence of a highly resistive second phase or to the presence of space‐charge zones, in which mobile charge carriers are strongly depleted. One other possible cause – the severe perturbation of the crystal structure within the grain‐boundary core – is widely ignored. Employing molecular dynamics (MD) simulations of the model Σ5(310)[001] grain boundary in fluorite‐structured CeO2, we demonstrate an approach to extract the intrinsic structural resistance of a grain boundary (to ionic transport across it), and we determine this excess resistance as a function of temperature. Compared with space‐charge resistances predicted for a dilute solution of charge carriers the structural resistance of this interface is orders of magnitude smaller at temperatures below T≈1000 K but at T>1200 K it is no longer negligible.

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Investigation of the electrostatic potential of a grain boundary in Y-substituted BaZrO₃ using inline electron holography

Cited by 11 publications

References 32 publications

Self-organized hetero-nanodomains actuating super Li+ conduction in glass ceramics

Self-organized hetero-nanodomains actuating super Li+ conduction in glass ceramics

Recent progress in the experimental and theoretical studies on the barium zirconate proton conductors: A review

The Intrinsic Structural Resistance of a Grain Boundary to Transverse Ionic Conduction

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Investigation of the electrostatic potential of a grain boundary in Y-substituted BaZrO3 using inline electron holography

Cited by 11 publications

References 32 publications

Self-organized hetero-nanodomains actuating super Li+ conduction in glass ceramics

Self-organized hetero-nanodomains actuating super Li+ conduction in glass ceramics

Recent progress in the experimental and theoretical studies on the barium zirconate proton conductors: A review

The Intrinsic Structural Resistance of a Grain Boundary to Transverse Ionic Conduction

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Product

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Investigation of the electrostatic potential of a grain boundary in Y-substituted BaZrO₃ using inline electron holography