Hydrogen storage capacity of Si-decorated B80 nanocage: firstprinciples DFT calculation and MD simulation

Hydrogen storage capacity of Si-coated B80 fullerene was investigated based on density functional theory calculations within local density approximation and generalized gradient approximation. It is found that Si atom prefer to be attached above the center of pentagon with a binding energy of -5.78 eV. It is inferred that this binding is due to the charge transfer between the Si atom and B80 cage, such as B80AM, B80Ca and B80Mg complexes. The media produced by 12 Si atoms coating on B80, i.e. Si12B80, which Si atoms do not cluster on the B80 surface, can store up to 96 hydrogen molecules resulting in the gravimetric density of 13.87 wt %. Binding of 96 H2 molecules adsorbed on Si12B80 is found to be -0.03 eV/H2 based on the first-principles van der Waals density functional calculations being an indication of the weak interaction (physisorption) between H2 molecules and B80. Furthermore, the adsorption behavior of 96 H2 molecules around the Si12B80 complex was studied through ab initio molecular dynamics simulation at room temperature. Our finding shows that hydrogen molecules escape from the cage, which highlights that the corresponding system easily releases the hydrogen molecules at ambient conditions.