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18 Feb 2013

Volume 102, Issue 7, Articles (07xxxx)

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Appl. Phys. Lett. 102, 073101 (2013); http://dx.doi.org/10.1063/1.4790646 (4 pages)

V. Reboud, J. Romero-Vivas, P. Lovera, N. Kehagias, T. Kehoe, G. Redmond, and C. M. Sotomayor Torres
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High capacity reversible hydrogen storage by metallo-carbohedrenes: An ab initio molecular dynamics simulation study

S. Banerjee, C. G. S. Pillai, and C. Majumder

Appl. Phys. Lett. 102, 073901 (2013); http://dx.doi.org/10.1063/1.4792686 (5 pages)

Online Publication Date: 19 February 2013

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Here, we report a hydrogen storage material based on partially hydrogenated metallo-carbohedrene (Ti8C12H12) cluster using an ab-initio molecular dynamics simulation study. The effective storage capacity of the partially hydrogenated metallo-carbohedrene with reversible adsorption-desorption behavior is estimated to be 10.96 wt. % albeit total hydrogen loading capacity of 15.06 wt. % for an isolated Ti8C12 cluster. On the basis of the results, it is inferred that the partially hydrogenated metallocarbohedrenes are very promising high capacity reversible hydrogen storage materials.
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88.30.rf Organics
85.65.+h Molecular electronic devices
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