Adsorption and dissociation of molecular hydrogen on the edges of graphene nanoribbons

Cecilia Bores, Iván Cabria, Julio A. Alonso, María J. López

Research output: Contribution to journalArticlepeer-review

13 Scopus citations


The dissociation and adsorption of molecular hydrogen on the edges of graphene nanoribbons of widths of 1.14 and 1.36 nm, is investigated within the density functional formalism. Here, graphene nanoribbons are used as models for the pore walls of some nanoporous carbons (carbide-derived carbons among others) which have been shown to be formed by oneatom thick graphene layers interconnected among them and exhibiting exposed edges (López et al. in J Chem Phys 135:104706, 2011). The aim of this study is to shed some light on the contribution of the edges of the pore walls to the hydrogen storage capacity of nanoporous carbons. Nanoribbons with zigzag and armchair edge terminations have been considered. Molecular hydrogen dissociates and adsorbs atomically at the nanoribbon edges with no or small activation barrier. The adsorption energies per hydrogen molecule are quite large, 2.5 and 5.7 eV for armchair and zigzag edges, respectively. This indicates that the graphene edges are very reactive and will be saturated with hydrogen whenever available. However, under mild conditions of pressure and temperature hydrogen cannot be desorbed from the edges and, therefore, the edges do not contribute to the reversible storage capacity of the material. The magnetic properties of saturated and unsaturated ribbons are also discussed.

Original languageEnglish (US)
Article number1263
JournalJournal of Nanoparticle Research
Issue number12
StatePublished - Dec 2012
Externally publishedYes


  • Graphene
  • Hydrogen dissociation
  • Hydrogen storage
  • Ribbons
  • Theory, modeling, and simulation

ASJC Scopus subject areas

  • Bioengineering
  • General Chemistry
  • Atomic and Molecular Physics, and Optics
  • Modeling and Simulation
  • General Materials Science
  • Condensed Matter Physics


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