Hydrogen Sieving and Storage in Fullerene Intercalated Graphite
- 6 December 2006
- journal article
- Published by American Chemical Society (ACS) in Nano Letters
- Vol. 7 (1), 1-5
- https://doi.org/10.1021/nl0619148
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.This publication has 23 references indexed in Scilit:
- Physisorption of N2 on graphene platelets: An Ab initio studyInternational Journal of Quantum Chemistry, 2005
- An Efficient a Posteriori Treatment for Dispersion Interaction in Density-Functional-Based Tight BindingJournal of Chemical Theory and Computation, 2005
- New Alkali Doped Pillared Carbon Materials Designed to Achieve Practical Reversible Hydrogen Storage for TransportationPhysical Review Letters, 2004
- Synthesis and Characterization of Highly Fluorinated Graphite Containing sp2 and sp3 CarbonChemistry of Materials, 2004
- A study on the formation mechanism of graphite fluorides by Raman spectroscopyJournal of Fluorine Chemistry, 2003
- DeMONPublished by Elsevier BV ,2003
- High H 2 Uptake by Alkali-Doped Carbon Nanotubes Under Ambient Pressure and Moderate TemperaturesScience, 1999
- Fullerenes and Fullerene Derived Solids as Electronic MaterialsAnnual Review of Materials Science, 1995
- Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbonPhysical Review B, 1995
- Path-integral Monte Carlo techniques for rotational motion in two dimensions: Quenched, annealed, and no-spin quantum-statistical averagesPhysical Review A, 1992