Speaker
Description
Flexible metal-organic frameworks (MOFs) are at the forefront of energy storage research due to their ability to undergo structural transformations triggered by guest molecule uptake.[1-4] However, controlling phase formation and uncovering the nanoscopic mechanisms governing these transformations remain major challenges.
In this work, we provide a comprehensive investigation of how azobenzene acts as a guest molecule to influence the crystal phase stabilization of DMOF-1 and, more broadly, demonstrate that guest-host interactions play a decisive role in directing the final phase formation. Combining computational simulations with in-situ and ex-situ X-ray scattering and UV-Vis spectroscopy, we reveal how experimental conditions govern the transformation pathway, leading to either open-pore/large-pore or narrow-pore DMOF-1 structures incorporating azobenzene within the pores. Solid-state density functional theory (DFT) calculations further clarify how the arrangement of azobenzene molecules modulates phase stability and quantify the corresponding stored energy through Helmholtz free energy profiles.
This integrated computational-experimental approach establishes a general framework linking preparative conditions and guest-host interactions to phase behavior, enabling the rational design of flexible MOF-based phase-change materials for energy storage applications.
References:
[1] Griffiths, K. et al., Crystal growth & design, 23, 7044–7052 (2023).
[2] Yanai, N. et al., Journal of the American Chemical Society, 134, 4501–4504 (2012).
[3] Klokic, S. et al., Nature Communications, 16, 7135 (2025).