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Overview of granted projects - Part II

Systematic Study of hydrogen adsorption in metal organic frameworks

 

        Consortium:

        Professor Dr. Thomas Heine, Bremen
        Jacobs University Bremen
        Professor of Theoretical Physics

        Dr. Michael Hirscher, Stuttgart
        Max Planck Institute for Intelligent Systems

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

        Project:

        Systematic Study of hydrogen adsorption in metal organic frameworks

        Abstract:

        The goal of this project is to understand the mechanism of hydrogen ad- and desorption in MOFs, to study experimentally and theoretically the hydrogen storage capacity and to apply the knowledge gained in these processes to design novel, optimized MOF structures with improved hydrogen storage capacity. This primary goal will be an important contribution to the development of hydrogen technology for immobile and mobile applications. In this way new fields of application for MOF structures will be exploited. In this vein we extend our investigations to quantum effects and to explore the possibility for quantum sieving of H2 and D2, and possibly 3He and 4He. Finally, the potential of MOFs concerning the adsorption and separation of further small gas molecules, including CO, CO2, CH4 and NO, will be estimated.

        Results:

        By molecular dynamics (MD) techniques we could identify the primary adsorption sites in two representative zeolite imidazolate frameworks (ZIF), ZIF-8 (a) and ZIF-11(b). MD simulations reveal two symmetry independent adsorption sites in ZIF-8. The first adsorption site is located above the imidazolate ring, in proximity of the C=C bond. The second one is in the pore channel. In ZIF-11, an additional adsorption site located on top of the benzene ring is identified.

        Publications:

        B.Streppel, M.Hirscher
        "BET specific surface area and pore structure of MOFs determined by hydrogen adsorption at 20 K"
        PHYSICAL CHEMISTRY CHEMICAL PHYSICS; published online 2011; DOI: 10.1039/C0CP01873B
         

         

        D. Denysenko, M. Grzywa, M. Tonigold, B.Streppel, I. Krkljus, M.Hirscher, E. Mugnaioli, U.Kolb, J.Hanss, D.Volkmer
        "Elucidating Gating Effects for Hydrogen Sorption in MFU-4-Type Triazolate-Based Metal–Organic Frameworks Featuring Different Pore Sizes"
        Chemistry- A EUROPEAN JOURNAL; published online January 2011; DOI: 10.1002/chem.201001872
         

         

        M.Hirscher
        "Hydrogen Storage by Cryoadsorption in Ultrahigh-Porosity Metal–Organic Frameworks;"
        ANGEWANDTE CHMIE INTERNATIONAL EDITION; published online December 2010; DOI: 10.1002/anie.201006913
         

         

        M.Hirscher
        "Hydrogen Storage by Cryoadsorption in Ultrahigh-Porosity Metal–Organic Frameworks;"
        ANGEWANDTE CHMIE INTERNATIONAL EDITION; published online December 2010; DOI: 10.1002/anie.201006913
         

         

        M.Schlichtenmayer, B.Streppel, M.Hirscher
        "Hydrogen physisorption in high SSA microporous materials - A comparison between AX-21_33 and MOF-177 at cryogenic conditions"
        INTERNATIONAL JOURNAL OF HYDROGEN ENERGY; published online October 2010; doi:10.1016/j.ijhydene.2010.09.057
         

         

        A.V. Talyzin and R.T. Yang; M. Hirscher
        "Remarks about spillover and hydrogen adsorption"
        MICROPOROUS AND MESOPOROUS MATERIALS; Vol. 135; Issue 1-3; p 209-210; published 2010
         

         

        R. Campesi, F. Cuevas, M. Latroche, M. Hirscher
        "Hydrogen spillover measurements of unbridged and bridged metal-organic frameworks-revisited"
        PHYSICAL CHEMISTRY CHEMICAL PHYSICS , Vol. 12; Issue 35; p 10457-10459, published 2010
         

         

        B. Schmitz, I. Krkljus; E. Leung; H.W. Hoeffken, U. Mueller, M.Hirscher
        "A High Heat of Adsorption for Hydrogen in Magnesium Formate"
        CHEMSUSCHEM; Vol.3; Issue 6; p 758-761; 2010
         

         

        D. Dybtsev, C. Serre; B. Schmitz; B. Panella, M. Hirscher, M.Latroche, P.L. Llewellyn, S. Cordier, Y. Molard, M. Haouas, F. Taulelle, G.Ferey
        "Influence of [Mo6Br8F6]2- Cluster Unit Inclusion within the Mesoporous Solid MIL-101 on Hydrogen Storage Performance"
        LANGMUIR; Vol.26; Issue 13; p 11283-11290, published 2010
         

         

        M.Hirscher, B.Panella, B.Schmitz
        "Metal-organic frameworks for hydrogen storage"
        MICROPOROUS AND MESOPOROUS MATERIALS; Vol.129; Issue 3; p 335-359; 2010
         

         

        M.G.Schwab, I. Senkovska, M.Rose, N.Klein, M.Koch, J. Pahnke, G. Jonschker, B.Schmitz, M.Hirscher, S.Kaskel
        "High surface area polyHIPEs with hierarchical pore system"
        SOFT MATTER; Vol.5; Issue 5; p 1055-1059; published 2009
         

         

        B.Schmitz, U.Mueller, N.Trukhan, M.Schubert, G.Ferey, M.Hirscher
        "Heat of Adsorption for Hydrogen in Microporous High-Surface-Area Materials"
        CHEMPHYSCHEM; Vol.9; Issue 15; p 2181-2184; published 2008
         

         

        B.Panella, M.Hirscher
        "Raman studies of hydrogen adsorbed on nanostructured porous materials"
        PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Vol.10; Issue 20; 2910-2917, published 2008
         

         

        B.Panella, K.Hoenes, U.Mueller, N.Trukhan, M.Schubert, H.Puetter, M.Hirscher
        "Desorption studies of hydrogen in metal-organic frameworks"
        ANGEWANDTE CHEMIE-INTERNATIONAL EDITION; Vol.47; Issue 11; p 2138-2142, published 2008
         

         

        B. Assfour and G. Seifert
        "Hydrogen adsorption sites and energies in 2D and 3D covalent organic frameworks"
        Chemical Physics Letters, 2010. 489(1-3): p. 86-91
         

         

        B. Assfour and G. Seifert
        "Adsorption of hydrogen in covalent organic frameworks: Comparison of simulations and experiments."
        Microporous and Mesoporous Materials, 2010. 133: p. 59-65.
         

         

        B. Assfour,S. Leoni and G. Seifert
        "Hydrogen Adsorption Sites in Zeolite Imidazolate Frameworks ZIF-8 and ZIF-11"
        Journal of Physical Chemistry C, 2010. 114(31): p. 13381-13384.
         

         

        O. Khvostikova, B. Assfour, G. Seifert, H. Hermann, A. Horst and H. Ehrenberg
        "Novel experimental methods for assessment of hydrogen storage capacity and modelling of sorption in Cu-BTC"
        International Journal of Hydrogen Energy, 2010. 35(20): p. 11042-11051.
         

         

        I.A. Baburin, B. Assfour, G. Seifert, and S. Leoni
        "Polymorphs of lithium-boron imidazolates: energy landscape and hydrogen storage properties"
        Dalton Transactions Dalton Trans., 2011 DOI: 10.1039/C0DT01441A, Advance article
         

         

        A. Kuc, T. Heine, G. Seifert and H.A. Duarte
        "On the nature of the interaction between H2 and metal-organic frameworks"
        Journal of Physical Chemistry B, 2008. 112(31): p. 9437-9443.
         

         

        A. Kuc, T. Heine, G. Seifert, and H.A. Duarte
        "H2 adsorption in metal-organic frameworks: Dispersion or electrostatic interactions?"
        Chemistry a European Journal, 2008. 14(22): p. 6597-6600.
 
 

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