Physics – Condensed Matter – Materials Science
Scientific paper
2011-06-02
Phys. Rev. B 81 (2010) 075425
Physics
Condensed Matter
Materials Science
Scientific paper
10.1103/PhysRevB.81.075425
Density functional calculations are employed to study the molecular dissociation of hydrogen on graphene, the diffusion of chemisorbed atomic species, and the electronic properties of the resulting hydrogen on graphene system. Our results show that applying stress to the graphene substrate can lower the barrier to dissociation of molecular hydrogen by a factor of six, and change the process from endothermic to exothermic. These values for the barrier and the heat of reaction, unlike the zero stress values, are compatible with the time scales observed in experiments. Diffusion, on the other hand, is not greatly modified by stress. We analyse the electronic structure for configurations relevant to molecular dissociation and adsorption of atomic hydrogen on a graphene single layer. An absolute band gap of 0.5 eV is found for the equilibrium optimum configuration for a narrow range of coverages ($\theta \approx 0.25$). This value is in good agreement with experiment [Elias et al., Science {\bf 323}, 610 (2009)].
de Andres Pedro L.
Jenkins James S.
McKay Hayley
Verges Jose A.
Wales David J.
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