We propose new isoreticular metal-organic framework (IRMOF) materials to increase the hydrogen storage capacity at room temperature. Based on the potential-energy surface of hydrogen molecules on IRMOF linkers and the interaction energy between hydrogen molecules, we estimate the saturation value of hydrogen sorption capacity at room temperature. We discuss design criteria and propose new IRMOF materials that have high gravimetric and volumetric hydrogen storage densities. These new IRMOF materials may have gravimetric storage density up to 6.5 wt % and volumetric storage density up to 40 kg H2 m3 at room temperature.
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This research has been supported by the University of Minnesota Supercomputing Institute for Digital Simulation and Advanced Computation and by a University of Minnesota Initiative on Renewable Energy and the Environment Hydrogen Cluster seed Grant No. SG-H2-2005.