Twin Boundaries Contribute to The First Cycle Irreversibility of LiNiO 2

Nguyen, H.; Silverstein, R.; Zaveri, A.; Cui, W.; Kurzhals, P.; Sicolo, S.; Bianchini, M.; Seidel, K.; Clément, R. J.

doi:10.1002/adfm.202306168

Title: Twin Boundaries Contribute to The First Cycle Irreversibility of LiNiO ₂

Journal Article · 12 October 2023 · Advanced Functional Materials

DOI: https://doi.org/10.1002/adfm.202306168 · OSTI ID:2202306

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Materials Department University of California Santa Barbara CA 93106 USA, Materials Research Laboratory University of California Santa Barbara CA 93106 USA
Materials Department University of California Santa Barbara CA 93106 USA
BASF SE 67056 Ludwigshafen am Rhein Germany
BASF SE 67056 Ludwigshafen am Rhein Germany, Bavarian Center for Battery Technology (BayBatt) University of Bayreuth 95447 Bayreuth Germany

Abstract LiNiO ₂ remains a target for layered oxide Li‐ion cathode development as it can theoretically deliver the highest energy density of this materials class. In practice, LiNiO ₂ suffers from poor capacity retention due to electrochemically‐induced structural changes. While the impact of Ni off‐stoichiometry on the electrochemical performance has been extensively studied, that of planar defects present in the as‐synthesized cathode is not well understood. Advanced ex situ and operando structure probes are used to identify and quantify point and planar defects present in as‐synthesized Li _1‐y Ni _1+y O ₂ cathodes and monitor their evolution during the first cycle. Specifically, a ⁷ Li nuclear magnetic resonance (NMR) signature characteristic of Li environments near twin boundaries is identified; an assignment supported by first‐principles calculations and scanning transmission electron microscopy (STEM) images of twin boundary defects. The NMR results suggest that the concentration of twin boundaries depends on the amount of Ni excess. Moreover, operando magnetometry and ex situ synchrotron X‐ray diffraction and NMR demonstrate that these planar defects impede Li reinsertion into the bulk cathode at reasonable discharge rates and contribute to the first cycle irreversible capacity. These findings provide new design rules for Li _1‐y Ni _1+y O ₂ cathodes, whereby a reduced concentration of twin boundaries in the pristine material leads to reduced kinetic limitations and improved cathode utilization.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 2202306

Journal Information:: Advanced Functional Materials, Journal Name: Advanced Functional Materials Journal Issue: 50 Vol. 34; ISSN 1616-301X

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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Title: Twin Boundaries Contribute to The First Cycle Irreversibility of LiNiO ₂