Decoding the Structure-Property-Function Relationships in Covalent Organic Frameworks for Sustainable Battery Design.

ABSTRACT: Ion transport and storage in porous materials play a vital role in numerous energy storage and conversion technologies, such as batteries, capacitors, and fuel cells. In this study, molecular dynamics simulations are used to investigate the structure-property-function relationship of lithium and sodium ion transport and storage in highly porous and π-conjugated Aza-linked covalent organic frameworks (COFs). The simulations reveal that the diffusion coefficients of free lithium ions are significantly higher than those of free sodium ions across all of the COF structures, highlighting the influence of ion size on mobility in the absence of solvent molecules. The presence of nitrogen atoms in the imidazole and phenazine rings of the framework of BCOF-1, referred to throughout this article as

SUBMITTER: Madkour TM 

PROVIDER: S-EPMC12444515 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature