Structural design strategies for superionic sodium halide solid electrolytes

Yu, Seungho; Kim, Kwangnam; Wood, Brandon C.; Jung, Hun-Gi; Chung, Kyung Yoon

doi:10.1039/d2ta05158c

Structural design strategies for superionic sodium halide solid electrolytes

Journal Article · Sat Nov 05 04:00:00 EDT 2022 · Journal of Materials Chemistry. A

DOI:https://doi.org/10.1039/d2ta05158c· OSTI ID:1901501

^[1]; ^[2]; Wood, Brandon C. ^[2]; ^[1]; ^[1]

Korea Institute of Science and Technology, Seoul (Korea, Republic of ); Korea University of Science and Technology, Seoul (Korea, Republic of)
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

We report sodium all-solid-state batteries (ASSBs) with superionic solid electrolytes (SEs) show substantial potential for large-scale energy-storage applications. Recently, lithium halide SEs have attracted attention owing to their potential compatibility with high-voltage cathode materials and high ionic conductivity. Although sodium halide SEs are believed to exhibit good electrochemical stability, very few compounds have been reported. This study provides design principles for superionic sodium halide SEs through systematic theoretical investigations of Na₃MX₆ (X = Cl, Br, and I). The Na₃MX₆ structures depend on the types and sizes of M and X: Na₃MCl₆ and Na₃MBr₆ prefer the $$P\bar{3}$$1c, P2₁/n and $$R\bar{3}$$ phases, whereas Na₃MI₆ prefers the C2/m phase. The Na₃MI₆ C2/m phase is found to exhibit reasonably high ionic conductivity (~10^-4 S/cm^-1) and anion mixing with Br further improve Na-ion migration, leading to an even higher ionic conductivity (~10^-3 S/cm^-1) for Na₃MBr₃I₃. The material design principles in this study provide fundamental guidelines for the development of superionic Na halide SEs for high-voltage Na ASSBs

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); Korea Institute of Science and Technology; USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Vehicle Technologies Office

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1901501

Alternate ID(s):: OSTI ID: 1897556

Report Number(s):: LLNL-JRNL-835816; 1054946

Journal Information:: Journal of Materials Chemistry. A, Journal Name: Journal of Materials Chemistry. A Journal Issue: 45 Vol. 10; ISSN 2050-7488

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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