Abstract
We report a first-principle study of the tunable hydrogenation of endohedral metallofullerenes M@C60 and M2@C60, where M = Li, Be, Mg, Ca, Al, and Sc. The interaction between the encapsulated metal atoms and the C60cage leads to a tuning of the hydrogen binding in a desired manner as the hydrogenation proceeds. At lower H densities, when H atoms are too strongly bound to pure C60, the endohedral dopants weaken the binding. The dopants also enhance the hydrogen-binding energy at higher coverages and enable the degree of hydrogenation to be substantially increased relative to that available with empty-cage C60. Overall, the encapsulated metals increase the capacity and improve the energy efficiency for hydrogen storage. We identify materials capable of storing 6.1 wt % hydrogen and elucidate a subtle interplay between reactivity and structure which will be important for designing the next-generation hydrogen-storage materials.
Original language | American English |
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Pages (from-to) | 13275-13279 |
Number of pages | 5 |
Journal | Journal of Physical Chemistry C |
Volume | 111 |
Issue number | 35 |
DOIs | |
State | Published - 2007 |
NREL Publication Number
- NREL/JA-590-42484
Keywords
- fullerenes
- hydrogen storage
- hydrogenation