Interface Analysis of LiCl as a Protective Layer of Li1.3Al0.3Ti1.7(PO4)3 for Electrochemically Stabilized All-Solid-State Li-Metal Batteries,ACS Applied Materials & Interfaces

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Interface Analysis of LiCl as a Protective Layer of Li1.3Al0.3Ti1.7(PO4)3 for Electrochemically Stabilized All-Solid-State Li-Metal Batteries
ACS Applied Materials & Interfaces ( IF 8.3 ) Pub Date : 2023-03-27 , DOI: 10.1021/acsami.2c18852
Ahmad Sohib ₁ , Muhammad Alief Irham _{1,

2} , Jotti Karunawan _{2,

3} , Sigit Puji Santosa ₄ , Octia Floweri _{2,

5} , Ferry Iskandar _{1,

2,

3,

4}

Affiliation

Regardless of the superiorities of Li_1.3Al_0.3Ti_1.7(PO₄)₃ (LATP), such as stability against oxygen and moisture, high ionic conductivity, and low activation energy, its practical application in all-solid-state lithium metal batteries is still impeded by the formation of ionic-resistance interphase layers. Upon contact with Li metal, electron migration from Li to LATP causes the reduction of Ti⁴⁺ in LATP. As a result, an ionic-resistance layer will be formed at the interface between the two materials. Applying a buffer layer between them is a potential measure to mitigate this problem. In this study, we analyzed the potential role of LiCl to protect the LATP solid electrolyte through a first-principle study-based density functional theory (DFT) calculation. Density-of-states (DOS) analysis on the Li/LiCl heterostructure reveals the insulating roles of LiCl in preventing electron flow to LATP. The insulating properties begin at depths of 4.3 and 5.0 Å for Li (001)/LiCl (111) and Li (001)/LiCl (001) heterostructures, respectively. These results indicate that LiCl (111) is highly potential to be applied as a protecting layer on LATP to avoid the formation of ionic resistance interphase caused by electron transfer from the Li metal anode.

中文翻译：

LiCl 作为 Li1.3Al0.3Ti1.7(PO4)3 保护层的界面分析，用于电化学稳定的全固态锂金属电池

抛开Li _1.3 Al _0.3 Ti _1.7 (PO ₄ ) ₃ (LATP)对氧和水分的稳定性、高离子电导率、低活化能等优点，其在全固态锂金属电池中的实际应用是仍然受到离子电阻界面层形成的阻碍。^{与 Li 金属接触后，电子从 Li 迁移到 LATP 导致 Ti 4+}还原在 LATP 中。结果，将在两种材料之间的界面处形成离子电阻层。在它们之间应用缓冲层是缓解此问题的潜在措施。在这项研究中，我们通过基于第一性原理研究的密度泛函理论 (DFT) 计算分析了 LiCl 保护 LATP 固体电解质的潜在作用。Li/LiCl 异质结构的态密度 (DOS) 分析揭示了 LiCl 在防止电子流向 LATP 方面的绝缘作用。对于 Li (001)/LiCl (111) 和 Li (001)/LiCl (001) 异质结构，绝缘性能分别从 4.3 和 5.0 Å 的深度开始。这些结果表明，LiCl (111) 极有可能用作 LATP 上的保护层，以避免由锂金属负极的电子转移引起的离子电阻界面的形成。

更新日期：2023-03-27

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