Molecular Design of a Reversible Hydrogen Storage Device Composed of the Graphene Nanoflake-Magnesium-H System.

Carbon materials such as graphene nanoflakes (GRs), carbon nanotubes, and fullerene can be widely used for hydrogen storage. In general, metal doping of these materials leads to an increase in their H storage density. In the present study, the binding energies of H to Mg species on GRs, GR-Mg ( = 0-2), were calculated using density functional theory calculations.

The structures and electronic states of zinc-water clusters Zn(n)(H2O)(m) (n = 1-32 and m = 1-3).

Ab initio and Density Functional Theory (DFT) calculations have been carried out for zinc-water clusters Zn(n)-(H2O)(m) (n = 1-32 and m = 1-3, where n and m are the numbers of zinc atoms and water molecules, respectively) to elucidate the structure and electronic states of the clusters and the interaction of zinc cluster with water molecules. The binding energies of H2O to zinc clusters were small at n = 2-3 (2.3-4.