Quantum modelling of hydrogen chemisorption on graphene and graphite

Journal Article · Fri Mar 28 04:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4867995· OSTI ID:22253405

Karlický, František ^[1]; Lepetit, Bruno; Lemoine, Didier ^[2]

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1. Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Faculty of Science, Palacký University, Tř. 17. listopadu 12, 771 46 Olomouc (Czech Republic)
2. Laboratoire Collisions Agrégats Réactivité, IRSAMC and UMR5589 du CNRS, Université de Toulouse, UPS, 118 route de Narbonne, 31062 Toulouse cedex (France)

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)].

• OSTI ID: 22253405
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 12 Vol. 140; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
77 NANOSCIENCE AND NANOTECHNOLOGY
CHEMISORPTION
DENSITY FUNCTIONAL METHOD
GRAPHENE
GRAPHITE
HYDROGEN
HYDROGENATION
KINETIC ENERGY
PHONONS
PROBABILITY
SIMULATION
SURFACES