Spectroscopic investigations on the small-molecule adsorption mechanism in a perfluorinated Ce-based MOF

We propose to perform combined in situ DRIFTS/XAS/MS experiment at the Ce K-edge during evacuation and gas/vapour adsorption of a perfluorinated Ce(IV)-based metal-organic framework (MOF) with MIL-140 topology. The aim of the experiment is to gain detailed insight into the changes in the local environment of Ce when removing H2O from the as-synthesised, hydrated material and when the MOF is exposed to adsorptives such as CO2 and CD3CN. This is motivated by the interest in further understanding the unique adsorption behaviour of this MOF, which involves a combination of interaction of the guests with both open coordination sites on the metal atoms and fluorine atoms from the organic linkers, accompanied by a concerted rotation of the aromatic rings upon insertion of the guest species, as suggested by in situ infrared (IR) spectroscopy, in situ powder X-ray diffraction (PXRD) and density functional theory (DFT) calculations.