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.
journal_name
Proc Natl Acad Sci U S Aauthors
Blomqvist A,Araújo CM,Srepusharawoot P,Ahuja Rdoi
10.1073/pnas.0708603104subject
Has Abstractpub_date
2007-12-18 00:00:00pages
20173-6issue
51eissn
0027-8424issn
1091-6490pii
0708603104journal_volume
104pub_type
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