Dresden 2014 – scientific programme
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O: Fachverband Oberflächenphysik
O 49: Surface Chemical Reactions and Heterogeneous Catalysis III
O 49.10: Talk
Wednesday, April 2, 2014, 12:45–13:00, PHY C 213
Computational screening study towards redox-active metal-organic frameworks — •Jelena Jelic1, Dmytro Denysenko2, Dirk Volkmer2, and Karsten Reuter1 — 1Technische Universität München, Germany — 2Universität Augsburg, Germany
The metal-organic framework (MOF) MFU-4l containing Co(II) centers and Cl− ligands [1] 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 [2]. 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.
[1] S. Biswas et al., Dalton Trans. 6487 (2009).
[2] J. Jelic et al., New Journal of Physics 15, 115004 (2013).