[1PS-148]
우수논문발표상 응모자Li-ion Transport Mechanism Based on Structural Characteristics of ICOFs
발표자배상원 (서울대학교)
연구책임자손창윤 (서울대학교)
Abstract
Ionic Covalent organic frameworks (ICOFs) have emerged as promising materials for solid-state electrolytes (SSEs) due to their tunable structures and inherent ionic conductivity. In this study, we employ Molecular Dynamics simulations to investigate Li⁺ transport mechanisms governed by the structural characteristics of ICOFs. By analyzing Li⁺ equilibrium distributions and migration free energy barriers under an applied electric field, two distinct conduction pathways are identified: linear sub-channels(LSC) and curved sub-channels(CSC). Structural variations among ICOFs strongly influence the preferred transport pathway and the associated migration barriers. Notably, in disulfonated COFs, the specific arrangement of sulfonyl groups stabilizes the LSC and significantly lowers its migration free energy barrier, thereby enhancing Li⁺ transport. These results elucidate the structure–transport relationship in ICOFs and provide design principles for improved solid-state electrolytes.