Understanding how the local structure and chemistry of a metal-organic framework (MOF) governs broader materials properties such as the framework stability, lattice flexing and thermal expansion is critical to designing practical applications . However, these local structure changes are difficult to identify with conventional crystallography characterization methods. Using <i>in-situ</i> X-ray total scattering analysis, we investigate the short/long-range structural evolution of a series of zirconium-based MOFs, NU-1000, with different capping ligands . The node distortion, lattice expansion, and crystallinity of the MOF is controlled by the capping ligand. Non-negative matrix factorization (NMF) analysis shows a high correlation between the node distortion and lattice negative thermal expansion (NTE). This research reveals a new route to control the stability and thermal expansion of MOFs based on their local structure.

Locally tuning the node distortion and framework flexibility in metal-organic frameworks

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ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.