Metal-organic frameworks (MOFs) present a class of materials showing properties akin to both solids and molecular systems. They consist of inorganic metal or metal-oxide clusters (nodes) connected through organic molecules (linkers), giving rise to porous, highly tunable frameworks. Their porous nature, with internal surface areas of >1000 m2g-1, and chemical tunability, through the choice of nodes and linkers, makes them versatile materials that are receiving a rapidly growing interest with a large focus on industrial, chemically oriented processes, such as catalysis, gas separation and gas storage.
In this project, I focus on MOFs with the MIL-47/MIL-53 topology (cf. Figure 1), which contain 1D transition-metal oxide chains. These MOFs belong to the class of so-called breathing MOFs because they can reversibly switch between a large-pore (LP) and narrow-pore (NP) configuration under the influence of guest molecules, temperature or pressure. The presence of transition metals on the other hand make these MOFs of interest for magnetic and/or multiferroic applications. I am studying the mechanical and electronic properties of such MOFs using ab initio methods, and found these MOFs to present an interesting test bed for quasi-1D physics.
New Functionalized Metal-Organic Frameworks MIL-47-X (X = -Cl, -Br, -CH3, -CF3, -OH, -OCH3): Synthesis, Characterization and CO2 Adsorption PropertiesJ. Phys. Chem. C 117(44), 22784-22796 (2013),
Beilstein J. Nanotechnol. 5, 1738-1748 (2014),
Mechanical Properties from Periodic PlaneWave Quantum Mechanical Codes: The Challenge of the Flexible Nanoporous MIL-47(V) FrameworkJ. Phys. Chem. C 119(41), 23752-23766 (2015),
Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffractionCryst. Eng. Comm. 17(45), 8612-8622 (2015),
Angew. Chem. Int. Ed. 54(47), 13912-13917 (2015),
Understanding intrinsic light absorption properties of UiO-66 frameworks: A combined theoretical and experimental studyInorg. Chem. 54(22), 10701-10710 (2015),