Role of surface chemistry in hydrogen adsorption in single-wall carbon nanotubes

Manuela Volpe, Fabrizio Cleri

Research output: Contribution to journalArticle

53 Citations (Scopus)


A combination of tight-binding molecular dynamics and grand-canonical-ensemble Monte Carlo is used to model adsorption of molecular hydrogen in chemically modified matrices of single-wall carbon nanotubes. We study the effects of chemical modification of the nanotube surface by including different coverages of chemisorbed atomic hydrogen and surface oxidation by removing islands of missing carbon atoms with H-saturated bonds. Chemisorbed hydrogen reduces the gas storage capabilities of carbon nanotubes, while the opening of cavities by oxidation tends to increase the mass of stored hydrogen gas in terms of both gravimetric and volumetric capacity. © 2003 Published by Elsevier Science B.V.
Original languageEnglish
Pages (from-to)476 - 482
Number of pages7
JournalChemical Physics Letters
Issue number3-4
Publication statusPublished - 7 Apr 2003
Externally publishedYes


All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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