Physisorption of molecular hydrogen in curved carbon nanomaterials: A computational study

D. J. Durbin, N. L. Allan, C. Malardier-Jugroot

Research output: Chapter in Book/Report/Conference proceedingConference Contribution (Conference Proceeding)

1 Citation (Scopus)

Abstract

Hydrogen physisorption on carbon nanomaterials is a promising method of hydrogen storage because carbon materials are cheap, abundant and light weight. However, storage is difficult because dispersion forces between C and H are weak. Curved carbon substrates are more promising than planar systems because the increased level of sp3-hybridization enhances H2 physisorption. The present study uses density functional theory to model large fullerenes, single-walled carbon nanotubes and graphene to investigate the interaction with H2; decorating platinum is also considered. We conclude that H2 can be stored in fullerenes without an energy input if the H2 molecules are more than 3 Å from the carbon surface and more than 2 Å from each other. In addition, confinement effects are observed when hydrogen is stored in fullerenes rather than nanotubes-storage in nanotubes is more favourable for systems with small diameters.

Original languageEnglish
Title of host publicationWIT Transactions on Engineering Sciences
PublisherWITPress
Pages149-157
Number of pages9
Volume77
ISBN (Print)9781845647209, 9781845647209
DOIs
Publication statusPublished - 1 Jan 2013
Event6th International Conference on Computational Methods and Experiments in Materials Characterisation, MC 2013 - Siena, United Kingdom
Duration: 4 Jun 20136 Jun 2013

Conference

Conference6th International Conference on Computational Methods and Experiments in Materials Characterisation, MC 2013
CountryUnited Kingdom
CitySiena
Period4/06/136/06/13

Keywords

  • Carbon nanotubes
  • Confinement
  • Curvature
  • Fuel cells
  • Fullerenes
  • Graphene
  • Hydrogen storage
  • Physisorption
  • Platinum

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