title: Hydrogen sieving and storage in fullerene intercalated graphite.
abstract: 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 H2 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.
authors.affiliation: Technische Universität Dresden, Fachbereich Chemie, D-01062 Dresden, Germany.
authors.forename: Agnieszka
authors.initials: A
authors.lastname: Kuc
authors.forename: Lyuben
authors.initials: L
authors.lastname: Zhechkov
authors.forename: Serguei
authors.initials: S
authors.lastname: Patchkovskii
authors.forename: Gotthard
authors.initials: G
authors.lastname: Seifert
authors.forename: Thomas
authors.initials: T
authors.lastname: Heine
mesh_terms: D037741:Fullerenes / Q000737:chemistry*; D006108:Graphite / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*
chemical_list: D037741:Fullerenes; D006108:Graphite; D006859:Hydrogen