ausblenden:
Schlagwörter:
-
Zusammenfassung:
The metal-organic framework (MOF) MFU-4 l 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-4 l 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-4 l framework.
