The role of 1D metal-oxide chains in Metal-Organic Frameworks

Introduction

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.

The topology of the MIL-47/53 class of breathing MOFs.

Figure 1: Ball-and-stick representation of the MIL-47/53 class of breathing MOFs. These MOFs are known to present a structural phase transition from a large-pore (left) to a narrow-pore (right) geometry under the influence of external stimuli such as pressure, temperature, or gas-sorption.

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.

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