Stable All-Solid-State Lithium Metal Batteries Enabled by Machine Learning Simulation Designed Halide Electrolytes.

Li, Feng; Cheng, Xiaobin; Lu, Lei-Lei; Yin, Yi-Chen; Luo, Jin-Da; Lu, Gongxun; Meng, Yu-Feng; Mo, Hongsheng; Tian, Te; Yang, Jing-Tian; Wen, Wen; Liu, Zhi-Pan; Zhang, Guozhen; Shang, Cheng; Yao, Hong-Bin

Li, Feng; Cheng, Xiaobin; Lu, Lei-Lei; Yin, Yi-Chen; Luo, Jin-Da; Lu, Gongxun; Meng, Yu-Feng; Mo, Hongsheng; Tian, Te; Yang, Jing-Tian; Wen, Wen; Liu, Zhi-Pan; Zhang, Guozhen; Shang, Cheng; Yao, Hong-Bin.

Afiliación

Li F; Division of Nanomaterials and Chemistry, Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China.
Cheng X; Department of Chemical Physics, Hefei Science Center of Chinese Academy of Sciences, University of Science and Technology of China, Hefei, Anhui 230026, China.
Lu LL; Division of Nanomaterials and Chemistry, Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China.
Yin YC; Department of Applied Chemistry, Hefei Science Center of Chinese Academy of Sciences, University of Science and Technology of China, Hefei, Anhui 230026, China.
Luo JD; Department of Applied Chemistry, Hefei Science Center of Chinese Academy of Sciences, University of Science and Technology of China, Hefei, Anhui 230026, China.
Lu G; College of Materials Science and Engineering, Zhejiang University of Technology, Hangzhou, Zhejiang 310014, China.
Meng YF; Division of Nanomaterials and Chemistry, Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China.
Mo H; Department of Applied Chemistry, Hefei Science Center of Chinese Academy of Sciences, University of Science and Technology of China, Hefei, Anhui 230026, China.
Tian T; Division of Nanomaterials and Chemistry, Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China.
Yang JT; Department of Applied Chemistry, Hefei Science Center of Chinese Academy of Sciences, University of Science and Technology of China, Hefei, Anhui 230026, China.
Wen W; Shanghai Synchrotron Radiation Facility, Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai 201204, China.
Liu ZP; Collaborative Innovation Center of Chemistry for Energy Material, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Key Laboratory of Computational Physical Science, Department of Chemistry, Fudan University, Shanghai 200433, China.
Zhang G; Shanghai Qi Zhi Institute, Shanghai 200030, China.
Shang C; Division of Nanomaterials and Chemistry, Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China.
Yao HB; Collaborative Innovation Center of Chemistry for Energy Material, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Key Laboratory of Computational Physical Science, Department of Chemistry, Fudan University, Shanghai 200433, China.

Nano Lett ; 22(6): 2461-2469, 2022 Mar 23.

Article en En | MEDLINE | ID: mdl-35244400

ABSTRACT

ABSTRACT

Solid electrolytes (SEs) with superionic conductivity and interfacial stability are highly desirable for stable all-solid-state Li-metal batteries (ASSLMBs). Here, we employ neural network potential to simulate materials composed of Li, Zr/Hf, and Cl using stochastic surface walking method and identify two potential unique layered halide SEs, named Li2ZrCl6 and Li2HfCl6, for stable ASSLMBs. The predicted halide SEs possess high Li+ conductivity and outstanding compatibility with Li metal anodes. We synthesize these SEs and demonstrate their superior stability against Li metal anodes with a record performance of 4000 h of steady lithium plating/stripping. We further fabricate the prototype stable ASSLMBs using these halide SEs without any interfacial modifications, showing small internal cathode/SE resistance (19.48 Ω cm2), high average Coulombic efficiency (â¼99.48%), good rate capability (63 mAh g-1 at 1.5 C), and unprecedented cycling stability (87% capacity retention for 70 cycles at 0.5 C).

Palabras clave

Li metal anode compatibility; all-solid-state batteries; layered halide electrolytes; machine learning; neural network

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