High-throughput screening of hypothetical metal-organic frameworks for thermal conductivity

M Islamov and H Babaei and R Anderson and KB Sezginel and JR Long and AJH McGaughey and DA Gomez-Gualdron and CE Wilmer, NPJ COMPUTATIONAL MATERIALS, 9, 11 (2023).

DOI: 10.1038/s41524-022-00961-x

Thermal energy management in metal-organic frameworks (MOFs) is an important, yet often neglected, challenge for many adsorption-based applications such as gas storage and separations. Despite its importance, there is insufficient understanding of the structure- property relationships governing thermal transport in MOFs. To provide a data-driven perspective into these relationships, here we perform large- scale computational screening of thermal conductivity k in MOFs, leveraging classical molecular dynamics simulations and 10,194 hypothetical MOFs created using the ToBaCCo 3.0 code. We found that high thermal conductivity in MOFs is favored by high densities (> 1.0 g cm(-3)), small pores (< 10 angstrom), and four-connected metal nodes. We also found that 36 MOFs exhibit ultra-low thermal conductivity (< 0.02 W m(-1) K-1), which is primarily due to having extremely large pores (similar to 65 angstrom). Furthermore, we discovered six hypothetical MOFs with very high thermal conductivity (> 10 W m(-1) K-1), the structures of which we describe in additional detail.

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