Highly Conductive Boron-Containing Electrolytes by Integrating Modeling and Experiments

A highly conducting polymer electrolyte was developed, where the structure included molecular elements guided by computational modeling results. The electrolyte comprises acidic boron and basic oxygen atoms within the molecular structure. Because of the presence of the boron and oxygen atoms within the structure, it interacts with the anion and cation of the dissolved salt and functions as an ion separator by increasing the bond length between the anion and cation. Increasing the bond length weakens the electrostatic interaction between the anion and cation, resulting in a decreased level of aggregation within the electrolyte matrix and higher ionic conductance. The new electrolytes show ionic conductivity values of 10^-3 S cm^-1 at 25 °C, which are suitable for lithium-ion polymer batteries. The approach demonstrates the importance of integrating computational modeling with experimental studies to design and develop promising electrolytes for lithium-ion polymer batteries.