Bimetallic hexanuclear clusters in Ce/Zr-UiO-66 MOFs: In situFTIR spectroscopy and modelling insights

In situFTIR spectroscopy in combination with results from DFT calculations was used to determine the composition of mixed-metal clusters {CexZr6-x(µ3-O)4(µ3-OH)4} in Ce/Zr-UiO-66 compounds. Detailed, quantitative evaluation of vibrational bands?(OH) of (µ3-OH)CexZr3-xgroups allowed us to distinguish between two possible models: a solid solution or the presence of distinct clusters. This relatively straightfoward method should be also transferable to other mixed-metal metal-organic frameworks (MOFs).