Exploring MOFs as Zinc-Ion Conductors from First-Principles Calculations

Le résumé fourni par la source

Zinc-ion batteries (ZIBs) have gained attention as a safer, more sustainable, and cost-effective alternative to lithium-ion batteries. However, limited cyclability and high interfacial resistance hinder the development of ZIBs. This study explores using metal-organic frameworks (MOFs) to address these challenges. MOFs, with their tunable porous structures and large ion-conducting cavities, present a promising solution for enhancing Zn-ion conduction and improving the performance of ZIBs. While MOFs have been widely explored for gas storage and catalysis, their potential as Zn-ion conductors remains underexplored. This research aims to identify stable insertion sites for Zn that facilitate efficient Zn-ion transport within the MOF framework using first-principles calculations. We will evaluate various methods, including electronegativity, charge density distribution, local electrostatic potential, and Voronoi tessellation. The potential insertion sites will also be assessed based on insertion energy and structure deformation. These evaluation metrics are designed to provide a comprehensive perspective on the thermodynamic favorability and geometric compatibility of Zn-ion insertion while also serving as inputs for future machine learning models aimed at rapid screening of MOF candidates. This study establishes a theoretical foundation for the rational design of MOF-based ion conductors for ZIBs. More broadly, this study deepens the understanding of ion transport mechanisms in porous crystalline materials.

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