Design principles of fluoroether solvents for lithium metal battery electrolytes unveiled by extensive molecular simulation and machine learning  

作　　者：Xueying Yuan Xiupeng Chen Yuanxin Zhou Zhiao Yu Xian Kong 

机构地区：[1]South China Advanced Institute for Soft Matter Science and Technology,School of Emergent Soft Matter,South China University of Technology,Guangzhou 510640,Guangdong,China [2]Department of Chemical Engineering,Stanford University,Stanford,CA 94305,USA [3]Guangdong Provincial Key Laboratory of Functional and Intelligent Hybrid Materials and Devices,South China University of Technology,Guangzhou 510640,Guangdong,China

出　　处：《Journal of Energy Chemistry》2025年第3期52-62,共11页能源化学(英文版)

基　　金：supported by the Major Research Plan of the National Natural Science Foundation of China(92372104);Guangdong Basic and Applied Basic Research Foundation(2022A1515110016);the Recruitment Program of Guangdong(2016ZT06C322);R&D Program of Guangzhou(2023A04J1364);Fundamental Research Funds for the Central Universities(2024ZYGXZR043);TCL Science and Technology Innovation Fund。

摘　　要：Electrolyte engineering with fluoroethers as solvents offers promising potential for high-performance lithium metal batteries.Despite recent progresses achieved in designing and synthesizing novel fluoroether solvents,a systematic understanding of how fluorination patterns impact electrolyte performance is still lacking.We investigate the effects of fluorination patterns on properties of electrolytes using fluorinated 1,2-diethoxyethane(FDEE)as single solvents.By employing quantum calculations,molecular dynamics simulations,and interpretable machine learning,we establish significant correlations between fluorination patterns and electrolyte properties.Higher fluorination levels enhance FDEE stability but decrease conductivity.The symmetry of fluorination sites is critical for stability and viscosity,while exerting minimal influence on ionic conductivity.FDEEs with highly symmetric fluorination sites exhibit favorable viscosity,stability,and overall electrolyte performance.Conductivity primarily depends on lithium-anion dissociation or association.These findings provide design principles for rational fluoroether electrolyte design,emphasizing the trade-offs between stability,viscosity,and conductivity.Our work underscores the significance of considering fluorination patterns and molecular symmetry in the development of fluoroether-based electrolytes for advanced lithium batteries.

关 键 词：Electrolyte engineering Fluoroether solvent Molecular simulation Machine learning 

分 类 号：TM912[电气工程—电力电子与电力传动]