Nondissociative adsorption of H2 molecules in light-element-doped fullerenes.
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.
National Renewable Energy Laboratory, Golden, Colorado 80401, USA.
Yong-Hyun
YH
Kim
Yufeng
Y
Zhao
Andrew
A
Williamson
Michael J
MJ
Heben
S B
SB
Zhang