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O: Fachverband Oberflächenphysik
O 28: Heterogeneous catalysis II
O 28.3: Talk
Tuesday, March 27, 2012, 11:00–11:15, MA 042
Computational screening approach to redox-active metal-organic frameworks — •Jelena Jelic1, Dmytro Denysenko2, Dirk Volkmer2, and Karsten Reuter1 — 1Technische Universität München (Germany) — 2Universität Augsburg (Germany)
Metal-organic frameworks (MOFs) have been suggested for a wide range of applications including gas storage, gas separation and drug delivery. For catalytic applications, MOFs possessing higly accessible, redox active metal centers are particularly interesting. The highly robust and modular MFU-4 structural family offers such sites, with MFU-4l in particular featuring catalytically appealing large pore apertures [1]. We perform large-scale density-functional theory calculations to support the successful postsynthetic metal ion exchange to Co-based MFU-4l [2]. With the compound exhibiting promising reversible gas-phase oxidation properties, we computationally screen for other coordinatively unsaturated metal centers or ligands that yield equally redox-active frameworks.
[1] S. Biswas et al., Dalton Trans. 6487 (2009).
[2] D. Denysenko et al., Chem. Commun. (accepted).