Li-decorated metal-organic framework 5: a route to achieving a suitable hydrogen storage medium.
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 H(2) 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.
Blomqvist
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Condensed Matter Theory Group, Department of Physics, Uppsala University, Box 530, SE-751 21 Uppsala, Sweden.
Araújo
C Moysés
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Srepusharawoot
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P
Ahuja
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