Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 140, Issue 12, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.4867995
Keywords
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Funding
- Barrande programme of French-Czech cooperation [7AMB12FR026]
- Operational Programme Research and Development for Innovations - European Regional Development Fund [CZ.1.05/2.1.00/03.0058]
- Operational Program Education for Competitiveness - European Social Fund [CZ.1.07/2.3.00/20.0017, CZ.1.07/2.3.00/20.0058]
- French Agence Nationale de la Recherche [ANR-08-BLAN-0047-05]
- program Molecules et grains: du laboratoire a l'univers of the Midi-Pyrenees Observatory
- Agence Nationale de la Recherche (ANR) [ANR-08-BLAN-0047] Funding Source: Agence Nationale de la Recherche (ANR)
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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)]. (c) 2014 AIP Publishing LLC.
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