What is it about?

Understanding the mechanisms underlying metal-organic frameworks (MOFs) synthesis is key to accelerating the development of these versatile materials with a plethora of societally relevant applications. We developed a computational methodology to study the early stages of MOF self-assembly and applied it to the study of ZIF-8. This allowed us to identify the pre-nucleation building units, the mechanisms of cluster formation, and to sample the energetics of the process.

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Why is it important?

This is the first time that (i) a force field that adequately models the metal-ligand coordination modes is developed, (ii) the early stages of self-assembly of ZIF-8 are investigated. We corroborate experimentally proposed hypothesis, such as the role of the ligands as templating agents and the presence of an intermediate amorphous phase in the synthesis process. We also discuss in detail the tricks-of-the-trade of modelling MOFs self-assembly and state further research directions.

Perspectives

I hope this article will trigger many new modelling contributions to understanding the mechanisms underlying MOF synthesis and will motivate joint experimental-theoretical works on this field to lead to an acceleration in new MOFs discovery. This is the first contribution from my group to this field, and I hope to extend these developments to different stages and aspects from the MOF crystallization phenomena within the next years thanks to an ERC Starting grant project (MAGNIFY).

Rocio Semino
PHENIX laboratory, Sorbonne Université, CNRS

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This page is a summary of: Computer simulation of the early stages of self-assembly and thermal decomposition of ZIF-8, The Journal of Chemical Physics, November 2022, American Institute of Physics, DOI: 10.1063/5.0128656.
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