Halide Superionic Conductors with Non-Close-Packed Anion Frameworks
© 2024 Wiley‐VCH GmbH..
Halide superionic conductors (SICs) are drawing significant research attention for their potential applications in all-solid-state batteries. A key challenge in developing such SICs is to explore and design halide structural frameworks that enable rapid ion movement. In this work, we show that the close-packed anion frameworks shared by traditional halide ionic conductors face intrinsic limitations in fast ion conduction, regardless of structural regulation. Beyond the close-packed anion frameworks, we identify that the non-close-packed anion frameworks have great potential to achieve superionic conductivity. Notably, we unravel that the non-close-packed UCl3-type framework exhibit superionic conductivity for a diverse range of carrier ions, including Li+, Na+, K+, and Ag+, which are validated through both ab initio molecular dynamics simulations and experimental measurements. We elucidate that the remarkable ionic conductivity observed in the UCl3-type framework structure stems from its significantly more distorted site and larger diffusion channel than its close-packed counterparts. By employing the non-close-packed anion framework as the key feature for high-throughput computational screening, we also identify LiGaCl3 as a promising candidate for halide SICs. These discoveries provide crucial insights for the exploration and design of novel halide SICs.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2024 |
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| Erschienen: |
2024 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:63 |
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| Enthalten in: |
Angewandte Chemie (International ed. in English) - 63(2024), 17 vom: 22. Apr., Seite e202400424 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Luo, Jin-Da [VerfasserIn] |
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| Links: |
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| Themen: |
First-principles computations |
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| Anmerkungen: |
Date Revised 15.04.2024 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
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| doi: |
10.1002/anie.202400424 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM369229649 |
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| 520 | |a Halide superionic conductors (SICs) are drawing significant research attention for their potential applications in all-solid-state batteries. A key challenge in developing such SICs is to explore and design halide structural frameworks that enable rapid ion movement. In this work, we show that the close-packed anion frameworks shared by traditional halide ionic conductors face intrinsic limitations in fast ion conduction, regardless of structural regulation. Beyond the close-packed anion frameworks, we identify that the non-close-packed anion frameworks have great potential to achieve superionic conductivity. Notably, we unravel that the non-close-packed UCl3-type framework exhibit superionic conductivity for a diverse range of carrier ions, including Li+, Na+, K+, and Ag+, which are validated through both ab initio molecular dynamics simulations and experimental measurements. We elucidate that the remarkable ionic conductivity observed in the UCl3-type framework structure stems from its significantly more distorted site and larger diffusion channel than its close-packed counterparts. By employing the non-close-packed anion framework as the key feature for high-throughput computational screening, we also identify LiGaCl3 as a promising candidate for halide SICs. These discoveries provide crucial insights for the exploration and design of novel halide SICs | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a UCl3-type frameworks | |
| 650 | 4 | |a first-principles computations | |
| 650 | 4 | |a halide | |
| 650 | 4 | |a solid electrolytes | |
| 650 | 4 | |a superionic conductors | |
| 700 | 1 | |a Zhang, Yixi |e verfasserin |4 aut | |
| 700 | 1 | |a Cheng, Xiaobin |e verfasserin |4 aut | |
| 700 | 1 | |a Li, Feng |e verfasserin |4 aut | |
| 700 | 1 | |a Tan, Hao-Yuan |e verfasserin |4 aut | |
| 700 | 1 | |a Zhou, Mei-Yu |e verfasserin |4 aut | |
| 700 | 1 | |a Wang, Zi-Wei |e verfasserin |4 aut | |
| 700 | 1 | |a Hao, Xu-Dong |e verfasserin |4 aut | |
| 700 | 1 | |a Yin, Yi-Chen |e verfasserin |4 aut | |
| 700 | 1 | |a Jiang, Bin |e verfasserin |4 aut | |
| 700 | 1 | |a Yao, Hong-Bin |e verfasserin |4 aut | |
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