University of Minnesota
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Eric Ganz

Calculation of hydrogen storage capacity of metal-organic and covalentorganic frameworks by spillover
Mayur Suri, Matthew Dornfeld, and Eric Ganz,

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We have used accurate ab initio quantum chemistry calculations together with a simple model to study the hydrogen storage capacity of metal-organic and covalent-organic frameworks by spillover. Recent experiments by Tsao et al. (J. Am. Chem. Soc. 131, 1404 (2009)) based on an earlier work by Li and Yang (J. Am. Chem. Soc. 128, 8136 (2006)) have found that IRMOF-8 with bridged Pt catalysts can reversibly store up to 4.7 wt % of hydrogen at room temperature and 100 bar. We have calculated the binding energy for multiple H atoms on model molecules. By counting active storage sites, we predict a saturation excess storage density at room temperature of 5.0 wt % for IRMOF-8. We also predict storage densities of 4.5 wt % for IRMOF-1, 5.4 wt % for MOF-177, 4.5 wt % for COF-1, and 5.7 wt % for IRMOF-15 and IRMOF-16. This suggests that the current experimental H storage results for IRMOF-8 are well optimized. However, for other materials such as MOF-177 and COF-1, the experimental results are not yet optimized, and significantly more H can be stored on these materials.We also find that significant strain will result from shrinkage of the linker molecules as H atoms are loaded onto the crystals.