Effect of Charge Non-Uniformity on the Lithium Dendrites and Improvement by the LiF Interfacial Layer
Effect of Charge Non-Uniformity on the Lithium Dendrites and Improvement by the LiF Interfacial Layer
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电荷不均匀性对锂枝晶的影响及LiF界面层的改进
DOI：
10.1021/acsaem.2c02756
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发表时间：
2022-11
影响因子：
6.4
通讯作者：
Shunqing Wu
中科院分区：
文献类型：
--
作者：
Yiwei You;Feng Zheng;Dexin Zhang;Chundong Zhao;Chunhua Hu;Xinrui Cao;Zi-zhong Zhu;Shunqing Wu
具有高安全性和高能量密度的全固态锂金属电池受到广泛关注。然而，固态电解质（SSE）的发展受到锂枝晶生长的限制。本文利用密度泛函理论研究了立方相Li 7 La 3 Zr 2 O 12（c-LLZO）表面中性体系和过剩电子体系的电荷密度分布均匀性。结果表明，c-LLZO表面易被过剩电子占据，电荷密度分布不均匀，导致锂离子在电荷密度较高的区域聚集，还原为金属锂，最终形成锂枝晶。我们还发现，使用LiF缓冲层可以使界面层附近的电荷密度分布更加均匀，从而抑制锂枝晶的生长。这些理论结果很好地解释了LiF在SSEs中的作用，并为防止锂枝晶的形成提供了一种有希望的方法。
All-solid-state lithium metal batteries with high safety and high energy density have received widespread attention. However, the development of solid-state electrolytes (SSEs) is limited by the growth of lithium dendrites. In this paper, by using density functional theory, we investigated the charge density distribution uniformity of the neutral systems and the system with excess electrons on the surface of cubic Li7La3Zr2O12(c-LLZO). Our results show that the surface of c-LLZO can be easily occupied by excess electrons and its charge density distribution is uneven, which causes lithium ions to aggregate in areas with higher charge density and reduce to metallic lithium and eventually results in the lithium dendrite formation. We also found that the use of a LiF buffer layer can make the charge density distribution near the interface layer more uniform, thereby inhibiting the growth of lithium dendrites. Such theoretical results well explain the role of LiF in SSEs and offer a promising way to prevent the lithium dendrite formation.
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影响因子：
4.5
作者：
Ni, Jennifer E.;Case, Eldon D.;Wolfenstine, Jeffrey B.
通讯作者：
Wolfenstine, Jeffrey B.
影响因子：
19
作者：
Xue‐Qiang Zhang;Xin‐Bing Cheng;Xiang Chen;Chong Yan;Qiang Zhang
通讯作者：
Xue‐Qiang Zhang;Xin‐Bing Cheng;Xiang Chen;Chong Yan;Qiang Zhang
影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J
影响因子：
3.2
作者：
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通讯作者：
R. Sudo;Y. Nakata;K. Ishiguro;M. Matsui;A. Hirano;Y. Takeda;O. Yamamoto;N. Imanishi
影响因子：
29.4
作者：
Luo, Wei;Gong, Yunhui;Hu, Liangbing
通讯作者：
Hu, Liangbing