Effects of Anions and Protein Structures on Protein‐Based Solid Electrolytes
Effects of Anions and Protein Structures on Protein‐Based Solid Electrolytes
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DOI：
10.1002/admt.202201875
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发表时间：
2023-03
影响因子：
6.8
通讯作者：
Chunhua Ying;Chenxu Wang;W. Zhong;Jin Liu
中科院分区：
文献类型：
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作者：
Chunhua Ying;Chenxu Wang;W. Zhong;Jin Liu
低离子电导率是阻碍先进全固态锂离子电池实际应用的主要障碍之一。基于蛋白质的固体电解质最近被提出，由于解耦离子传输机制，它可能提供高离子电导率和高机械性能。在这项工作中，通过从头算密度泛函理论计算和实验系统地研究了锂盐和蛋白质结构对蛋白质基电解质性能的影响。结果表明，负离子（PF6−）$(PF_6^{\bm{-}})$可被带电荷的氨基酸强锁住，从而为锂离子提供中间跳位，降低锂离子传输的能垒，从而提高离子电导率。这些计算还表明，PF6 - $PF_6^{\bm{-}}$需要通过适当控制蛋白质结构来锁定在适当的位置，以提供桥接效应并促进锂离子的运输。研究结果与实验结果一致，可为蛋白质基固体电解质的设计和优化提供指导。
Low ionic conductivity is one of the main hurdles for the practical application of advanced all‐solid‐state lithium‐ion batteries. Protein‐based solid electrolytes are recently proposed and can potentially provide both high ionic conductivity and high mechanical properties due to the decoupled ion transport mechanism. In this work, the effects of lithium salts and protein structures on the performance of protein‐based electrolytes through both ab initio density functional theory calculations and experiments are systematically investigated. The results show that the anions (PF6−)$(PF_6^{\bm{ - }})$ can be strongly locked by the charged amino acids, thus providing intermediate hopping sites for lithium‐ion, reducing energy barrier for lithium‐ion transport, and then enhancing the ionic conductivity. These calculations also demonstrate that PF6−$PF_6^{\bm{ - }}$ need to be locked at appropriate positions by properly controlling the protein structures in order to provide bridging effects and facilitate lithium‐ion transport. The findings are consistent with the experimental observations and can provide guidance for design and optimization of protein‐based solid electrolytes.