Density Functional Theory and Grand Canonical Monte Carlo Simulations of the Hydrogen Storage Properties of Partially Truncated and Open Cage C60 Fullerenes
Chin. Phys. Lett. 2011, 28 (11):
DOI: 31.15.E-, 81.05.Ug, 02.70.Lq
The potential energies of H2 molecules with partially truncated and open cage C60 fullerenes, including C58, C55, C54(I), C54(II) and C46, are investigated by means of the density functional theory method. The energy barrier for one H2 molecule (with two postures) entering into the nanocage decreases from 435.59 (513.45) kcal/mol to 3.64 (−2.06) kcal/mol with the increase of the truncated pore. The grand canonical Monte Carlo simulations reveal that each nanocage can accommodate only one H2 molecule inside its cavity at both 77 K and 298 K. All the other H2 molecules are adsorbed round the truncated pores outside the nanocages. Exceptionally, the truncated C46 can store 2.28wt% H2 molecules at 77 K. Therefore, the truncating part of the C60 molecule may be a novel idea to explore C60 fullerene as a hydrogen storage material.