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Abstract
The photoactive MIL-125 and MIL-125-NH$_{2}$ Metal-Organic Frameworks (MOFs), despite a very similar crystalline structure, exhibit different optically behaviour. Luminescence in MIL-125 decays in about 1 ns while for its amino counterpart the lifetime of the charge-carriers is at least one order of magnitude larger. The origin of this difference is the key element for understanding the photocatalytic behaviour of MIL-125-NH2 when associated with active nanoparticles, behaviour that is completely absent in MIL-125. By performing advanced
ab-initio electronic structure calculations, we find that charge-carriers interact differently in the two MOFs with subsequent effects on the luminescence lifetimes and their catalytic performances. To confirm the predictions of our model we synthesized a novel material in the MIL-125 family, MIL-125-NH2-[10%](OH)2, and confirm that our theory correctly predicts a faster decay compared to MIL-125-NH2.
Supplementary materials
Title
MIL Si
Description
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