The DOI matches its Crossref record; 16 of the 16 references it cites were found in a registry or an index.
Nondissociative Adsorption ofH2Molecules in Light-Element-Doped Fullerenes
Abstract
First-principles density functional and quantum Monte Carlo calculations of light-element doped fullerenes reveal significantly enhanced molecular H2 binding for substitutional B and Be. A nonclassical three-center binding mechanism between the dopant and H2 is identified, which is maximized when the empty p(z) orbital of the dopant is highly localized. The calculated binding energies of 0.2-0.6 eV/H2 is suited for reversible hydrogen storage at near standard conditions. The calculated H2 sorption process is barrier-less, which could also significantly simplify the kinetics for the storage.
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Continuum variational and diffusion quantum Monte Carlo calculations
Needs, R. J., Towler, M. D., Drummond, N. D., & López Ríos, P. (2010) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/22/2/023201 · Cited by 403
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Metadata
- Authors
- Kim, Y.-H., Zhao, Y., Williamson, A., Heben, M. J., & Zhang, S. B.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2006-01-03
- Volume
- 96
- Issue
- 1
- Pages
- 016102-016102
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2087428825
- Cited by
- 340
- References
- 16
- FWCI
- 17.75
- Type
- journal article
- Language
- en
- Open access
- closed
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- Kim, Y.-H., Zhao, Y., Williamson, A., Heben, M. J., & Zhang, S. B. (2006). Nondissociative Adsorption ofH2Molecules in Light-Element-Doped Fullerenes. Physical Review Letters. https://doi.org/10.1103/physrevlett.96.016102
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