Unveiling Thermal Transport Mechanisms in ZIFs: A Circuit Model Approach to Network and Functional Group Design

03 June 2025, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Zeolitic imidazolate frameworks (ZIFs), a subclass of metal-organic frameworks (MOFs), exhibit tunable thermal conductivity, which is crucial for applications such as gas adsorption, catalysis, and energy storage. Despite its significance, thermal conductivity in MOFs remains less explored compared to other key performance in- dicators. In this work, we investigated the thermal transport properties of 196 ZIF structures with diverse net topologies and organic linkers. We developed a ther- mal circuit model that quantitatively integrates network topology and consolidates various atomic contributions into heat conduction units for thermal analysis. Our results reveal a strong correlation between circuit-estimated and simulated thermal conductivity, demonstrating the model’s predictive power. Additionally, we found that functional groups influence thermal transport through a competing interplay between atomic mass and mechanical stability. These findings provide a systematic approach for tailoring MOF thermal properties, offering insights into the rational design of materials with optimized thermal performance.

Keywords

Thermal conductivity
ZIFs
Net topology
Zeolitic imidazolate frameworks

Supplementary materials

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Title
Supplementary Information: Unveiling Thermal Transport Mechanisms in ZIFs: A Circuit Model Approach to Network and Functional Group Design
Description
The supplementary Information contains the following sections: Correlation with void fraction, Automatic thermal conductivity fitting, Bulk modulus of ZIFs, Effect of linker mass on thermal conductivity, Decomposition of the thermal conductivity, ZIFs with SOD and BCT net topologies, Thermal circuit conductivity fitting, and Remarks on the circuit model.
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