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Article Dans Une Revue Journal of Chemical Physics Année : 2014

Quantum modelling of hydrogen chemisorption on graphene and graphite

Bruno Lepetit
Didier Lemoine
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Résumé

The chemisorption of hydrogen on graphene or graphite is studied within a quantum formalism involving a subsystem coupled to a phonon bath. The subsystem includes the hydrogen atom approaching the surface perpendicularly right on top of a carbon atom which puckers out of the surface. The bath includes the acoustic and optical phonon modes vibrating perpendicularly to the surface. Couplings between subsystem and bath are obtained with a periodic density functional theory calculation. Trapping probabilities are obtained as a function of the hydrogen atom kinetic energy. These results are discussed in the light of the experimental hydrogenation studies performed on graphite by Zecho et al. [J. Chem. Phys. 117, 8486 (2002)] and on graphene by Haberer et al. [Adv. Mater. 23, 4497 (2011)].
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Dates et versions

hal-00984340 , version 1 (31-01-2017)

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Frantisek Karlický, Bruno Lepetit, Didier Lemoine. Quantum modelling of hydrogen chemisorption on graphene and graphite. Journal of Chemical Physics, 2014, 140, pp.124702. ⟨10.1063/1.4867995⟩. ⟨hal-00984340⟩
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