Zhao, Yufeng and Heben, Michael J. and Dillon, Anne C. and Simpson, Lin J. and Blackburn, Jeffrey L. and Dorn, Harry C. and Zhang, Shengbai B. (2007) Nontrivial tuning of the hydrogen-binding energy to fullerenes with endohedral metal dopants. JOURNAL OF PHYSICAL CHEMISTRY C, 111 (35). pp. 13275-13279.
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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp073482a
We report a first-principle study of the tunable hydrogenation of endohedral metallofullerenes M@C-60 and M,@C-60, where M = Li, Be, Mg, Ca, Al, and Sc. The interaction between the encapsulated metal atoms and the C-60 cage 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.
|Subjects:||Material Science > Functional and hybrid materials|
Physical Science > Nano objects
|Deposited By:||Farnush Anwar|
|Deposited On:||12 Jan 2009 12:03|
|Last Modified:||26 Mar 2009 11:51|
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