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

Abstract

In situ FTIR spectroscopy in combination with results from DFT calculations was used to determine the composition of mixed-metal clusters {Ce_xZr_6−x(μ₃-O)₄(μ₃-OH)₄} in Ce/Zr-UiO-66 compounds. Detailed, quantitative evaluation of vibrational bands ν(OH) of (μ₃-OH)Ce_xZr_3−x groups 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).