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International audienceThe chemisorption of hydrogen on graphene or graphite is studied within a quantum formalism involvinga subsystem coupled to a phonon bath. The subsystem includes the hydrogen atom approachingthe surface perpendicularly right on top of a carbon atom which puckers out of the surface. Thebath includes the acoustic and optical phonon modes vibrating perpendicularly to the surface. Couplingsbetween 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 resultsare discussed in the light of the experimental hydrogenation studies performed on graphite by Zechoet al. [J. Chem. Phys. 117, 8486 (2002)] and on graphene by Haberer et al. [Adv. Mater. 23, 4497(2011)]

Quantum modelling of hydrogen chemisorption on graphene and graphite