Journal Article

Data-driven electrolyte design for lithium metal anodes

Gao, Xin, Wu, Esther, Kim, Sang Cheol, Sogade, Tomi, Bao, Zhenan, Athanitis, Constantine, Bent, Stacey F., Zhang, Wenbo, Zhang, Zewen, Kim, Mun Sek, Wang, Jingyang, Oyakhire, Solomon T., Qin, Jian, Boyle, David T., Yu, Zhiao, Cui, Yi

2023

Overview

Improving Coulombic efficiency (CE) is key to the adoption of high energy density lithium metal batteries. Liquid electrolyte engineering has emerged as a promising strategy for improving the CE of lithium metal batteries, but its complexity renders the performance prediction and design of electrolytes challenging. Here, we develop machine learning (ML) models that assist and accelerate the design of high-performance electrolytes. Using the elemental composition of electrolytes as the features of our models, we apply linear regression, random forest, and bagging models to identify the critical features for predicting CE. Our models reveal that a reduction in the solvent oxygen content is critical for superior CE. We use the ML models to design electrolyte formulations with fluorine-free solvents that achieve a high CE of 99.70%. This work highlights the promise of data-driven approaches that can accelerate the design of high-performance electrolytes for lithium metal batteries.

• Publisher: National Academy of Sciences,Proceedings of the National Academy of Sciences
• Subject: Chemical composition / Design / Electrolytes / Engineering / Fluorine / INAUGURAL ARTICLES / Lithium / Lithium batteries / Machine learning / Metals / Oxygen content / Performance prediction / Physical Sciences / Regression analysis / Solvents