Highly Conductive\nBoron-Containing Electrolytes by\nIntegrating Modeling and Experiments

A highly conducting polymer electrolyte was developed,\nwhere the\nstructure included molecular elements guided by computational modeling\nresults. The electrolyte comprises acidic boron and basic oxygen atoms\nwithin the molecular structure. Because of the presence of the boron\nand oxygen atoms within the structure, it interacts with the anion\nand cation of the dissolved salt and functions as an ion separator\nby increasing the bond length between the anion and cation. Increasing\nthe bond length weakens the electrostatic interaction between the\nanion and cation, resulting in a decreased level of aggregation within\nthe electrolyte matrix and higher ionic conductance. The new electrolytes\nshow ionic conductivity values of 10<sup>–3</sup> S cm<sup>–1</sup> at 25 °C, which are suitable for lithium-ion\npolymer batteries. The approach demonstrates the importance of integrating\ncomputational modeling with experimental studies to design and develop\npromising electrolytes for lithium-ion polymer batteries.