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Alkali-Metal-Induced Enhancement of Hydrogen Adsorption in C60 Fullerene: An ab Initio Study
Abstract
It is demonstrated that the doping of alkali metal atoms on fullerene, C60, remarkably enhances the molecular hydrogen adsorption capacity of fullerenes, which is higher than that of conventionally known other fullerene complexes. This effect is observed to be more pronounced for sodium than lithium atom. The formation of stable complex forms of a sodium-doped fullerene molecule, Na8C60, and the corresponding hydrogenated species, [Na(H2)6]8C60, with 48 hydrogen molecules has been demonstrated to lead to a hydrogen adsorption density of approximately 9.5 wt %. One of the main factors favoring the interactions involved is attributed to the pronounced charge transfer from the sodium atom to the C60 molecule and electrostatic interaction between the ion and the dihydrogen. The suitability of these complexes for developing fullerene-based hydrogen storage materials is discussed.
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Cites
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Materials for hydrogen storage
Züttel, A. (2003) · Materials Today · doi:10.1016/s1369-7021(03)00922-2 · Cited by 2,216
Cited by
Getman, R. B., Bae, Y.-S., Wilmer, C. E., & Snurr, R. Q. (2012) · Chemical Reviews · doi:10.1021/cr200217c · Cited by 1,196
(2013) · doi:10.1016/j.ijhydene.2013.07.058 · Cited by 1,064
Calcium-Decorated Graphene-Based Nanostructures for Hydrogen Storage
Lee, H., Ihm, J., Cohen, M. L., & Louie, S. G. (2010) · Nano Letters · doi:10.1021/nl902822s · Cited by 364
Electric field enhanced hydrogen storage on polarizable materials substrates
Zhou, J., Wang, Q., Sun, Q., Jena, P., & Chen, X. S. (2010) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.0905571107 · Cited by 286
Metadata
- Authors
- Chandrakumar, K. R. S., & Ghosh, S. K.
- Venue
- Nano Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2007-12-18
- Volume
- 8
- Issue
- 1
- Pages
- 13-19
- ISSN
- 1530-6984 (ISSN-L)
- 1530-6992
- OpenAlex
- W1976780288
- Cited by
- 387
- References
- 2
- FWCI
- 9.12
- Type
- journal article
- Language
- en
- Open access
- closed
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