| Autor: |
Zhang, Dexin, You, Yiwei, Zhao, Chundong, Cao, Xinrui, Lü, Tie-Yu, Zhu, Zi-Zhong, Wu, Shunqing |
| Zdroj: |
Journal of Chemical Physics; 3/21/2024, Vol. 160 Issue 11, p1-9, 9p |
| Abstrakt: |
In our study, we investigated the influence of the local structure of amorphous Li–La–Zr–O (a-LLZO) on Li-ion conductivity using ab initio molecular dynamics (AIMD). A-LLZO has shown promising properties in inhibiting the growth of lithium dendrites, making it a potential candidate for solid electrolytes in all-solid-state lithium batteries. The low Li-ion conductivity of a-LLZO is currently limiting its practical applications. Our findings revealed that the homogeneous distribution of Zr–O polyhedra within the pristine structure of a-LLZO contributes to enhanced Li-ion conductivity. By reducing the interconnections among Zr–O polyhedra, the AIMD-simulated a-LLZO sample achieved a Li-ion conductivity of 5.78 × 10−4 S/cm at room temperature, which is slightly lower than that of cubic LLZO (c-LLZO) with a Li-ion conductivity of 1.63 × 10−3 S/cm. Furthermore, we discovered that Li-ion conductivity can be influenced by adjusting the elemental ratios within a-LLZO. This suggests that fine-tuning the composition of a-LLZO can potentially further enhance its Li-ion conductivity and optimize its performance as a solid electrolyte in lithium batteries. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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