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Calculation of hydrogen storage capacity of metal-organic and covalent-organic frameworks by spillover

J. Chem. Phys. 131, 174703 (2009); doi:10.1063/1.3257737

Published 2 November 2009

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Mayur Suri,1 Matthew Dornfeld,2 and Eric Ganz2
1Department of Mechanical Engineering, University of Minnesota, 116 Church St., SE, Minneapolis, Minnesota 55416, USA
2Department of Physics, University of Minnesota, 116 Church St., SE, Minneapolis, Minnesota 55416, USA
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. ©2009 American Institute of Physics
History: Received 15 May 2009; accepted 12 October 2009; published 2 November 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/174703/1

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KEYWORDS and PACS

Keywords
PACS
  • 84.60.-h
    Direct energy conversion and energy storage
  • 82.65.+r
    Surface and interface chemistry; heterogeneous catalysis at surfaces
  • YEAR: 2009

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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