The geometrical properties of recently synthesised C60 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 H2 loadings which are interesting for technical applications.
All Science Journal Classification (ASJC) codes
- Materials Science(all)
- Condensed Matter Physics
- Mechanical Engineering