About the Project
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.
2. S. Hamad, N. C. Hernandez, A. Aziz, A. R. Ruiz-Salvador, S. Calero and R. Grau-Crespo, Journal of Materials Chemistry A, 2015, 3, 23458-23465.
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