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TU Dresden » Fakultät Mathematik und Naturwissenschaften » Fachrichtung Chemie und Lebensmittelchemie » Metal-Organic Frameworks
Overview of granted projects - Part II

Prediction, synthesis and characterization of novel Imidazolate based metal organic frameworks

 

        Consortium:

        Professor Dr. Hans-Jürgen Holdt, Potsdam
        University of Potsdam
        Institute of Chemistry
        Department of Inorganic Chemistry

        Privatdozent Dr. Stefano Leoni, Dresden
        Max Planck Institute for Chemical Physics of Solids

        Professor Dr. Gotthard Seifert, Dresden
        University of Technology Dresden
        Department of Chemistry and Food Chemistry
        Chair of Theoretical Chemistry

        Professor Dr. Arne Thomas, Berlin
        University of Technology Berlin
        Department of Chemistry
        Functional Materials

        Project:

        Prediction, synthesis and characterization of novel Imidazolate based metal organic frameworks

        Abstract:

        Zeolitic imidazolate frameworks (ZIF) are strategic compounds versatile for a broad range of applications. In the first SPP segment we have setup a number of theoretical tools for enumerating and extending ZIF structural variety. In this project we concentrate on the role of substituent and linkers to achieve novel frameworks with tailored properties, and to direct/engineer single-net formation (porous) instead of interpenetrated motifs (non-porous). Besides total energy calculations, we are also including free-energy calculations to properly capture the role of solvents (solvation). The modeling is also moved into the area of amorphous ZIFs, in order to shed light on the intermediate role of this state of matter in ZIF formation, and to assist structure resolution. Simulations on the performance of ZIFs in CH4/CO2 gas segregation/adsorption are a priority, besides H2 adsorption/storage. Additionally, dielectric properties of ZIFs are considered, with technological/nanoelectronic applications in mind. Consortium-specific zinc-, cadmium-, cobalt- and copper imidazolate-amide-imidate frameworks (IPFs) with variable pore size, coordinative unsaturated metal centres and donor groups are synthesized following new synthetic protocols (also comprising ionic liquids). The new IPFs are characterized with respect to gas adsorption and separation, with emphasis on CH4/CO2 gas segregation. The catalytic investigation focuses on using the new IPFs materials for dual catalytic purposes, as for the conversion of CO2 with epoxides into cyclic carbonates.

        Results:

        A new class of imidazolate based framework could be synthesized and characterized - IFPn – Imidazolate Framework Potsdam. The figure shows a hypothetical framework of such type with the periodic nodal surface.

        Publications:

        F. Debatin, A. Thomas, A. Kelling, N. Hedin, Z. Bacsik, I. Senkovska, S. Kaskel, M. Junginger, H. Müller, U. Schilde, C. Jäger, A. Friedrich, H.-J. Holdt
        "In situ imidazolate-4-amide-5-imidate ligand synthesis leading to a microporous zinc-organic framwork and its H2 and CO2 storage ability"
        Angew. Chem. 2009
         

         

        K. Zagorodniy, G. Seifert and H. Hermann
        "Metal-organic frameworks as promising candidates for future ultralow-k dielectrics
        Applied Physics Letters, 2010. 97(25): p. 251905-2.
         

         

        I. A. Baburin, S. Leoni, G. Seifert
        "Enumeration of not-yet-synthesized zeolitic zinc imidazolate MOF networks: A topological and DFT approach."
        Journal of Physical Chemistry B. 2008. V. 112. No. 31. P. 9437-9443.
         

         

        I. A. Baburin, S. Leoni,
        "Modelling polymorphs of metal-organic frameworks - a systematic study of diamondoid zinc imidazolates"
        CrystEngComm. 2010.V. 12. No. 10. P. 2809-2816
         

         

        I. A. Baburin, B. Assfour, G. Seifert, S. Leoni
        "Polymorphs of lithium-boron imidazolates: energy landscape and hydrogen storage properties."
        Dalton Transactions. 2011. DOI: 10.1039/c0dt01441a
         

         

        B. Assfour, S. Leoni and G. Seifert
        "Hydrogen Adsorption Sites in Zeolite Imidazolate Frameworks ZIF-8 and ZIF-11"
        J. Phys. Chem. C, *2010*,*114*(31), pp 13381-13384.
 
 

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