Hydrogen sieving and storage in fullerene intercalated graphite

Agnieszka Kuc; Lyuben Zhechkov; Serguei Patchkovskii; Gotthard Seifert; Thomas Heine

doi:10.1021/nl0619148

Hydrogen sieving and storage in fullerene intercalated graphite

Agnieszka Kuc, Lyuben Zhechkov, Serguei Patchkovskii, Gotthard Seifert, Thomas Heine

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

77 Citations (Scopus)

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 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.

Original language	English
Pages (from-to)	1-5
Number of pages	5
Journal	Nano letters
Volume	7
Issue number	1
DOIs	https://doi.org/10.1021/nl0619148
Publication status	Published - 2007 Jan

All Science Journal Classification (ASJC) codes

Bioengineering
Chemistry(all)
Materials Science(all)
Condensed Matter Physics
Mechanical Engineering

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10.1021/nl0619148

Cite this

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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 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.",

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AU - Seifert, Gotthard

AU - Heine, Thomas

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Hydrogen sieving and storage in fullerene intercalated graphite

Abstract

All Science Journal Classification (ASJC) codes

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