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Designing Layered TaC for Superdense Li+ Storage
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AI
Q
王
F
Z
G
C
J
燕
DOI：10.1021/acs.cgd.5c01356.png)
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Abstract
En 中文
Layered anodes with high initial Coulombic efficiency (ICE), high tap density, elevated volumetric energy density, and low production cost have attracted considerable attention for lithium-ion (Li+) storage. In contrast to two-dimensional (2D) anodes, the ultrahigh valence state of tantalum (Ta, +5) and its large ionic radius make layered Ta-based compounds promising hosts for accommodating large amounts of Li+. In this study, we employ density functional theory (DFT) to investigate three types of layered Ta-based materials (TaC, TaN, and TaB) as potential anodes for the first time. Among them, layered TaC is identified as a highly promising host for superdense Li+ storage. To the best of our knowledge, layered TaC delivers the highest specific capacity (above 900 mAh g–1) and energy density 433.35 Wh kg–1 (3293.46 Wh L–1) reported to date among layered anodes. Moreover, the moderate average voltage of 0.7 V ensures safety. Furthermore, it exhibits a low Li+ diffusion barrier of 0.304 eV, suggesting excellent rate performance. These results highlight the remarkable superdense Li+ storage capability of layered TaC and underscore its strong potential for commercialization.
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