Li-decorated metal-organic framework-5: A route to achieving a suitable hydrogen storage medium
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- p.Article in journal (Refereed) Published
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- p.
first-principles calculations, molecular adsorption, molecular dynamics, porous materials
IdentifiersURN: urn:nbn:se:uu:diva-96890DOI: 10.1073/pnas.0708603104ISI: 000251885000006OAI: oai:DiVA.org:uu-96890DiVA: diva2:171620