期刊
NEW JOURNAL OF PHYSICS
卷 15, 期 -, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/1367-2630/15/11/115004
关键词
-
资金
- Deutsche Forschungsgemeinschaft (DFG)
The metal-organic framework (MOF) MFU-41 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-41 structural family. Using the O-2 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 O-2 binding than the original Co/Cl-based MFU-41 framework.
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