Computational design of metal-organic framework photocatalysts for solar fuel synthesis

"Metal-organic frameworks (MOFs) are porous crystalline materials consisting of metal atoms or clusters connected by organic linkers. They are being widely used in gas (e.g. CO2) adsorption, storage and separation. We are interested in the possibility of extending their functionality by incorporating the ability to transform the adsorbed gases into more useful chemicals using solar energy. In order to achieve this, the key is being able to engineer the electronic structure of MOFs to make possible the absorption of light with the desired wavelengths and the electron transfer between the reactant species and the photocatalyst.
Recent theoretical and computational work in our group has shown how the electronic properties of MOFs can be generally tuned by changing either the metal atom at the nodes or the organic linkers. Sometimes, it is necessary to mix different metals or linkers within the same framework in order to achieve the targeted electronic structure.
We would like to extend this research, using computational methods to screen a large group of hypothetical MOFs (with computer-generated structures and compositions), in order to find new potential photocatalysts for both water splitting for hydrogen production, and CO2 reduction to organic fuels like methanol. That will involve computing the electronic structure of these materials using Density Functional Theory (DFT) as well as modelling the molecule-framework interactions.
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