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Li-decorated metal-organic framework 5: A route to achieving a suitable hydrogen storage medium
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
2007 (English)In: Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, E-ISSN 1091-6490, Vol. 104, no 51, 20173-20176 p.Article in journal (Refereed) Published
Abstract [en]

A significant improvement in molecular hydrogen uptake properties is revealed by our ab initio calculations for Li-decorated metal-organic framework 5. We have found that two Li atoms are strongly adsorbed on the surfaces of the six-carbon rings, one on each side, carrying a charge of +0.9e per Li atom. Each Li can cluster three H-2 molecules around itself with a binding energy of 12 kJ (mol H-2)(-1). Furthermore, we show from ab initio molecular dynamics simulations with a hydrogen loading of 18 H2 per formula unit that a hydrogen uptake of 2.9 wt % at 200 K and 2.0 wt % at 300 K is achievable. To our knowledge, this is the highest hydrogen storage capacity reported for metal-organic framework 5 under such thermodynamic conditions.

Place, publisher, year, edition, pages
2007. Vol. 104, no 51, 20173-20176 p.
Keyword [en]
first-principles calculations, molecular adsorption, molecular, dynamics, porous materials, doped carbon nanotubes, design, molecules, crystals, binding, surface, energy, sites
URN: urn:nbn:se:kth:diva-17174DOI: 10.1073/pnas.0708603104ISI: 000251885000006ScopusID: 2-s2.0-38049100711OAI: diva2:335217
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Ahuja, Rajeev
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