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Influence of Zr aggregation on Li-ion conductivity of amorphous solid-state electrolyte Li-La-Zr-O.
Zhang, Dexin; You, Yiwei; Zhao, Chundong; Cao, Xinrui; Lü, Tie-Yu; Zhu, Zi-Zhong; Wu, Shunqing.
Afiliação
  • Zhang D; Department of Physics, OSED, Key Laboratory of Low Dimensional Condensed Matter Physics (Department of Education of Fujian Province), Xiamen University, Xiamen 361005, China.
  • You Y; Department of Physics, OSED, Key Laboratory of Low Dimensional Condensed Matter Physics (Department of Education of Fujian Province), Xiamen University, Xiamen 361005, China.
  • Zhao C; Department of Physics, OSED, Key Laboratory of Low Dimensional Condensed Matter Physics (Department of Education of Fujian Province), Xiamen University, Xiamen 361005, China.
  • Cao X; Department of Physics, OSED, Key Laboratory of Low Dimensional Condensed Matter Physics (Department of Education of Fujian Province), Xiamen University, Xiamen 361005, China.
  • Lü TY; Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen 361005, China.
  • Zhu ZZ; Department of Physics, OSED, Key Laboratory of Low Dimensional Condensed Matter Physics (Department of Education of Fujian Province), Xiamen University, Xiamen 361005, China.
  • Wu S; Department of Physics, OSED, Key Laboratory of Low Dimensional Condensed Matter Physics (Department of Education of Fujian Province), Xiamen University, Xiamen 361005, China.
J Chem Phys ; 160(11)2024 Mar 21.
Article em En | MEDLINE | ID: mdl-38488084
ABSTRACT
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.

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2024 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2024 Tipo de documento: Article