Decoding the Structure-Property-Function Relationships in Covalent Organic Frameworks for Sustainable Battery Design
Tarek M Madkour1,2, Hani M El-Kaderi2
1Department of Chemistry, School of Science and Engineering, the American University in Cairo, 11835 Cairo, Egypt.
ACS Omega
|September 22, 2025
Summary
Molecular dynamics simulations reveal that Aza-linked covalent organic frameworks (COFs) significantly impact lithium and sodium ion transport. Framework chemistry and pore structure critically influence ion mobility for battery applications.
Area of Science:
- Materials Science
- Computational Chemistry
- Electrochemistry
Background:
- Ion transport and storage in porous materials are crucial for energy technologies like batteries and fuel cells.
- Covalent organic frameworks (COFs) offer tunable porous structures for ion management.
Purpose of the Study:
- Investigate lithium and sodium ion transport and storage in Aza-linked COFs using molecular dynamics.
- Understand the structure-property-function relationship governing ion mobility in these materials.
Main Methods:
- Molecular dynamics (MD) simulations were employed.
- Simulations focused on lithium and sodium ion transport in various Aza-linked COF structures.
Main Results:
- Lithium ion diffusion is faster than sodium ion diffusion due to size differences.
- Nitrogen atoms in Aza-COFs decrease ion mobility via electrostatic attraction.
- Pore decoration with glycol chains further restricts ion movement.
Conclusions:
- Electronic properties, pore volume, and framework packing significantly affect ion transport and storage in COFs.
- Findings guide the rational design of COFs for advanced battery electrodes and solid-state electrolytes.
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