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