Hydrogen sieving and storage in fullerene intercalated graphite

The geometrical properties of recently synthesised C-60 intercalated in graphite have been confirmed by density-functional-based computer simulations. The capability of this material to store molecular hydrogen by physisorption is evaluated. While the material can sieve H-2 from heavier molecular gases, our free energy calculations indicate that further tuning of the system by reducing the amount of intercalated fullerene cages is necessary to achieve H-2 loadings which are interesting for technical applications.