High-capacity hydrogen storage of magnesium-decorated boron fullerene

By theoretical analysis, we have explored the feasibility of functionalizing boron fullerene (B-80) by adsorbing Mg atoms for the application as hydrogen storage nanomaterials. Our results show that due to the charge transfer from Mg to B atoms Mg atoms reside above the pentagonal faces of the B-80 cage. The electric field induced around the positive charged Mg atoms polarizes H-2 molecules, and the resulting binding is strong enough to adsorb H-2 without dissociation. Further calculations indicated that the 12Mg-decorated-B-80 has a high hydrogen storage capacity storing up to 96 H-2 molecules with an ideal binding energy of 0.20 eV/H-2 according to the approximation of GGA and 0.5 eV/H-2 according to LDA, corresponding to a hydrogen uptake of 14.2%. This suggested a possible method of engineering new structure for high-capacity hydrogen storage materials with the reversible adsorption and desorption of hydrogen molecules. (C) 2011 Elsevier B. V. All rights reserved.