DOI: 10.1073/pnas.0708603104. Li-decorated metal–organic framework 5: A route to achieving a suitable hydrogen storage medium

Li-decorated metal–organic framework 5: A route to achieving a suitable hydrogen storage medium

10.1073/pnas.0708603104

Crossref journal-article

Proceedings of the National Academy of Sciences

Proceedings of the National Academy of Sciences (341)

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.

Bibliography

Blomqvist, A., AraÃºjo, C. M., Srepusharawoot, P., & Ahuja, R. (2007). Li-decorated metalâorganic framework 5: A route to achieving a suitable hydrogen storage medium. Proceedings of the National Academy of Sciences, 104(51), 20173â20176.

Authors 4

A. Blomqvist (first)
C. Moysés Araújo (additional)
P. Srepusharawoot (additional)
R. Ahuja (additional)

References 28 Referenced 234

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10.1103/PhysRevB.45.13244
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Dates

Type	When
Created	17 years, 7 months ago (Jan. 2, 2008, 4:19 p.m.)
Deposited	3 years, 4 months ago (April 12, 2022, 4:04 p.m.)
Indexed	2 hours, 24 minutes ago (Aug. 21, 2025, 1:04 p.m.)
Issued	17 years, 8 months ago (Dec. 18, 2007)
Published	17 years, 8 months ago (Dec. 18, 2007)
Published Online	17 years, 8 months ago (Dec. 18, 2007)
Published Print	17 years, 8 months ago (Dec. 18, 2007)

Funders 0

None

BibTeX

@article{Blomqvist_2007, title={Li-decorated metal–organic framework 5: A route to achieving a suitable hydrogen storage medium}, volume={104}, ISSN={1091-6490}, url={http://dx.doi.org/10.1073/pnas.0708603104}, DOI={10.1073/pnas.0708603104}, number={51}, journal={Proceedings of the National Academy of Sciences}, publisher={Proceedings of the National Academy of Sciences}, author={Blomqvist, A. and Araújo, C. Moysés and Srepusharawoot, P. and Ahuja, R.}, year={2007}, month=dec, pages={20173–20176} }

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