Porous solid materials, such as zeolites and metal-organic frameworks (MOFs), can have guest molecules occupying spaces in the material that can be evacuated to yield empty voids1. These voids can then be filled with different guest molecules; for some materials, only specific guests can occupy these voids. Several materials have been studied for gas storage and separation. Two such MOF materials are MIL-53(Al)2 and MOF-5083, which can both take up a number of guests with different selectivity and capacity. We computationally modelled the uptake of industrially important gases, like CO2, CH4 and C2H2, by the MOF materials. These materials can be functionalised to refine their sorption behaviours or add catalytic properties. We investigated the electronic structures of the functionalised materials to aid in the rational design of materials that can convert the guest molecules into useful products under photochemical conditions.
[1] - Li, H., Eddaoudi, M., O’Keeffe, M.O., Yaghi, O.M. Nature, 1999, 402, 276-279.
[2] - Loiseau, T., Serre, C., Huguenard, C., Fink, G., Taulelle, F., Henry, M., Bataille, T., Férey, G., Chem. Eur. J., 2004, 10, 1373-1382.
[3] - Chen, B., Liang, B., Yang, J., Contreras, D., Clancy, Y., Lobkovsky, E., Yaghi, O., Dai, S., Angew. Chem. Int. Ed., 2006, 45, 1390-1393.
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