Classical grand-canonical Monte Carlo simulations were performed to investigate the equilibrium hydrogen storage capacity of carbon nanoscrolls. The results show that hydrogen molecules can be absorbed in the internal cavity as well as on the external surface of the scroll when the interlayer spacing is less than $4.4\mathrm{\AA }$. When the interlayer spacing is increased to $6.4\mathrm{\AA }$, by assuming spacing increase due to intercalation of other species, the hydrogen molecules can also be incorporated in the interlayer galleries, doubling the gravimetric storage capacity and reaching $5.5\mathrm{wt}\%$ hydrogen per weight carbon at $150\mathrm{K}$ and $1\mathrm{MPa}$. Our results showed that intercalated carbon nanoscrolls may be a promissing material for hydrogen storage.

• Received 28 June 2006

DOI:https://doi.org/10.1103/PhysRevB.75.125404