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Li-decorated metal–organic framework 5: A route to achieving a suitable hydrogen storage medium
Open accessAbstract
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.
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Cites
A fast and robust algorithm for Bader decomposition of charge density
Henkelman, G., Arnaldsson, A., & Jónsson, H. (2006) · Computational Materials Science · doi:10.1016/j.commatsci.2005.04.010 · Cited by 10,723
Cited by
Development and Evaluation of Porous Materials for Carbon Dioxide Separation and Capture
Bae, Y., & Snurr, R. Q. (2011) · Angewandte Chemie International Edition · doi:10.1002/anie.201101891 · Cited by 1,208
Han, S. S., Mendoza-Cortés, J. L., & Goddard III, W. A. (2009) · Chemical Society Reviews · doi:10.1039/b802430h · Cited by 594
High-throughput computational screening of metal–organic frameworks
Colón, Y. J., & Snurr, R. Q. (2014) · Chem. Soc. Rev. · doi:10.1039/c4cs00070f · Cited by 470
Metadata
- Authors
- Blomqvist, A., Araújo, C. M., Srepusharawoot, P., & Ahuja, R.
- Venue
- Proceedings of the National Academy of Sciences
- Published
- 2007-12-18
- Volume
- 104
- Issue
- 51
- Pages
- 20173-20176
- ISSN
- 0027-8424 (ISSN-L)
- 1091-6490
- OpenAlex
- W2050011592
- Cited by
- 248
- References
- 1
- FWCI
- 18.08
- Type
- journal article
- Language
- en
- Open access
- green
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- Blomqvist, A., Araújo, C. M., Srepusharawoot, P., & Ahuja, R. (2007). Li-decorated metal–organic framework 5: A route to achieving a suitable hydrogen storage medium. Proceedings of the National Academy of Sciences. https://doi.org/10.1073/pnas.0708603104
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