Design Rules for Selecting Suitable Weakly Solvating Electrolytes for Lithium Metal Batteries
Da Zhu, Yu Ou, Yingchun Xia, Sheng Li, Jianlong Wang, Yaping Tang, Kai Liu, Xiangming He, Hong Xu
Abstract
Weakly solvating electrolyte (WSE) is a promising and convenient strategy to regulate Li + solvation structures and promote the formation of an anion-driven and robust solid electrolyte interface layer. Here, we outline a reasonable workflow to realize high-throughput calculations of the binding energy of Li + -solvent in a stable conformation and molecular polarity index (MPI) of solvents to replace the value of donor number and dielectric constants, which are difficult to obtain experimentally. Twenty-six common solvent molecules are used to verify the workflow. Based on the output (binding energy and MPI value), we construct a descriptor (named W s ) that is suitable to screen WSE and verify it in 6 typical solvent systems through experiments, molecular dynamic (MD) simulations, and survival probability function. This work demonstrates a universal and useful strategy to distinguish potential solvents for the WSE system and can also be developed for other battery systems in the future.