Multi‐Objective Optimization of Ionic Polymer Electrolytes for High‐Voltage Fast‐Charging and Versatile Lithium Batteries

• DOI: 10.1002/adma.202500941
• Publication Date: 2025-03-17T10:38:16Z
• Authors: Yuanyuan Song; Jiazhe Ju; Jifeng Wang; Kai Li; Xia Wang; Rui Gao; Hongbin Lu; Dongliang Chao; Ying Wang
• Keywords: Chemical space

Abstract Designing ionic polymer electrolytes (IPEs) for high‐voltage and fast‐charging lithium batteries involves searching in a highly complex discrete chemical space. Traditional material discovery processes struggle with this complexity due to high costs long evaluation time. A kernel‐based Bayesian optimization is described complete the multi‐objective by considering conductivity, electrochemical stability, discharge capacity simultaneously. According recommender based on union set of acquisition functions, promising IPEs through three iterations only 2.8% space targeted. The achieved metal exhibit performance ultrahigh cutoff voltage NCM811 (LiNi 0.8 Co 0.1 Mn O 2 , 4.8 V) LNMO 0.5 1.5 4 4.92 V). To further extend versatility diminish cost associated glove‐box environment, an aqueous lithium‐ion battery developed introducing water molecules coupled Li Ti 5 12 ||LiMn strong hydrogen bonding network formed between rigid‐rod polyelectrolyte embedded molecules, which effectively suppresses reactivity, meanwhile boosting conductivity. This work reveals innovative that handles multi‐targets discontinuous parameter space, offering critical insights address challenges property advanced versatile batteries.