Publications by authors named "Joshua Edzards"
The chemical flexibility of metal-organic frameworks (MOFs) offers an ideal platform to tune structure and composition for specific applications, from gas sensing to catalysis and from photoelectric conversion to energy storage. This variability gives rise to a large configurational space that can be efficiently explored using high-throughput computational methods. In this work, we investigate from first principles the structural and electronic properties of MOF-5 variants obtained by replacing Zn with Be, Mg, Cd, Ca, Sr, and Ba and by functionalizing the originally H-passivated linkers with CH3, NO2, Cl, Br, NH2, OH, and COOH groups.
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- The search for sustainable material alternatives in materials science emphasizes the unique and tunable properties of metal-organic frameworks (MOFs), achieved by exchanging metal nodes and modifying organic ligands.
- Through computational methods based on density-functional theory, the study investigates how the substitution of scandium in MOFs with aluminum and yttrium influences structural properties and energetic stability.
- Key findings reveal that while metal substitution significantly affects structural properties, ligand functionalization has a moderate impact; however, the linker molecules' termination and the presence of functional groups, like OH and NH, greatly enhance stability and modify electronic properties.