Data-driven exploration of weak coordination microenvironment in solid-state electrolyte for safe and energy-dense batteries.

ABSTRACT: The unsatisfactory ionic conductivity of solid polymer electrolytes hinders their practical use as substitutes for liquid electrolytes to address safety concerns. Although various plasticizers have been introduced to improve lithium-ion conduction kinetics, the lack of microenvironment understanding impedes the rational design of high-performance polymer electrolytes. Here, we design a class of Hofmann complexes that offer continuous two-dimensional lithium-ion conduction channels with functional ligands, creating highly conductive electrolytes. Assisting with unsupervised learning, we use Climbing Image-Nudged Elastic Band simulations to screen lithium-ion conductors and screen out five potential candidates that elucidate the impact of lithium coordination environment on conduction behavi

SUBMITTER: Lao Z 

PROVIDER: S-EPMC11772685 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature