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

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 adsorption of hydrogen in porous metal organic frameworks (MOFs) will be studied experimentally and theoretically. Systematically, the hydrogen ad- and desorption in a large variety of MOF structures will be determined in wide temperature (77 to 300K) and pressure ranges (0.1 to 2.5 MPa), yielding the heat of adsorption of H2 over wide range of surface coverage under technologically relevant conditions. Furthermore, the adsorption sites will be characterized using thermal desorption spectroscopy. The SPP offers the unique opportunity to investigate a large number of different MOFs which will be supplied by the SPP partners. In parallel, to fully understand the adsorption mechanism, the MOF-H2 interaction potential will be theoretically investigated, in particular the roles of physisorption and chemisorption of H2. An efficient method on the basis of quantum liquid density-functional theory (QLDFT) is extended to account for the particular properties in MOFs, and applied to all MOF structures surveyed experimentally. The results of this combined experimental and theoretical study will clarify the nature of hydrogen adsorption in MOFs and offer rules for new MOF structures optimized for hydrogen storage.

        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:

        Bassem Assfour, Gotthard Seifert
        "Hydrogen storage in 1D nanotube-like channels metal–organic frameworks: Effects of free volume and heat of adsorption on hydrogen uptake"
        International Journal of hydrogen energy 34 (2009)8135 – 8143
         

         

        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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