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説明:

LiTa2PO8, with a recently discovered framework structure and a bulk conductivity of 1.6 × 10−3 S cm−1, exhibits high potential as an electrolyte material for solid-state batteries. We have improved the ionic conductivity of LiTa2PO8 via elemental substitution. In this study, we use ab initio molecular dynamics simulations to select the substituted elements and find that interstitial Li+ ions improve Li+ ion mobility in the bulk. Consequently, we synthesize Li1+xTa2−xHfxPO8, in which part of Ta5+ in LiTa2PO8 is substituted with Hf4+ for introducing interstitial Li+ ions. Li1.2Ta1.8Hf0.2PO8 exhibits a total conductivity of 9.2 × 10−4 S cm−1 at 300 K, over twice higher than that of unsubstituted LiTa2PO8. Further, pulsed-field-gradient nuclear magnetic resonance indicates that the Li+ ion diffusion coefficient of Li1.2Ta1.8Hf0.2PO8 in the bulk (2.0 × 10−8 cm2s−1 at 330 K) is twice as high as that of LiTa2PO8 (1.2 × 10−8 cm2s−1), with the activation energy reduced from 0.30 to 0.27 eV. This improvement in the bulk diffusion can be attributed to the higher dimensionality of the conduction paths with introduced interstitial Li+ ions.

権利情報:

• Creative Commons BY-NC-ND Attribution-NonCommercial-NoDerivs 4.0 International
  

キーワード: Solid-State Battery, Oxide Solid Electrolytes, Ionic Conductors, PFG-NMR, Diffusion

刊行年月日: 2024-12-09

出版者: American Chemical Society (ACS)

掲載誌:

• ACS Applied Energy Materials (ISSN: 25740962) vol. 7 issue. 23 p. 10897-10905

研究助成金:

• Ministry of Education, Culture, Sports, Science and Technology JPMJAL1301
• Ministry of Education, Culture, Sports, Science and Technology JP21H02033
• Ministry of Education, Culture, Sports, Science and Technology JPMJGX23S2
• Ministry of Education, Culture, Sports, Science and Technology JPMXP0219207397

原稿種別: 出版者版 (Version of record)

MDR DOI:

公開URL: https://doi.org/10.1021/acsaem.4c01773

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更新時刻: 2024-12-17 16:31:00 +0900

MDRでの公開時刻: 2024-12-17 16:31:00 +0900