Nondissociative adsorption of H-2 molecules in light-element-doped fullerenes

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First-principles density functional and quantum Monte Carlo calculations of light-element doped fullerenes reveal significantly enhanced molecular H-2 binding for substitutional B and Be. A nonclassical three-center binding mechanism between the dopant and H-2 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/H-2 is suited for reversible hydrogen storage at near standard conditions. The calculated H-2 sorption process is barrierless, which could also significantly simplify the kinetics for the storage.
Publisher
AMERICAN PHYSICAL SOC
Issue Date
2006-01
Language
English
Article Type
Article
Keywords

WALLED CARBON NANOTUBES; HYDROGEN STORAGE; MOLECULAR-HYDROGEN; METAL; HETEROFULLERENES; ATOMS; C-36

Citation

PHYSICAL REVIEW LETTERS, v.96, no.1

ISSN
0031-9007
DOI
10.1103/PhysRevLett.96.016102
URI
http://hdl.handle.net/10203/89641
Appears in Collection
NT-Journal Papers(저널논문)
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