  The metal-organic framework (MOF) MFU-4l containing Co(II) centers and Cl-
ligands has recently shown promising redox activity. Aiming for further
improved MOF catalysts for oxidation processes employing molecular oxygen we
present a density-functional theory (DFT) based computational screening
approach to identify promising metal center and ligand combinations within the
MFU-4l structural family. Using the O2 binding energy as a descriptor for the
redox property, we show that relative energetic trends in this descriptor can
reliably be obtained at the hybrid functional DFT level and using small cluster
(scorpionate-type complex) models. Within this efficient computational protocol
we screen a range of metal center / ligand combinations and identify several
candidate systems that offer more exothermic O2 binding than the original
Co/Cl-based MFU-4l framework.
