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)].
Skip Nav Destination
Article navigation
28 March 2014
Research Article|
March 24 2014
Quantum modelling of hydrogen chemisorption on graphene and graphite
František Karlický;
František Karlický
a)
1Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Faculty of Science,
Palacký University
, Tř. 17. listopadu 12, 771 46 Olomouc, Czech Republic
Search for other works by this author on:
Bruno Lepetit;
Bruno Lepetit
b)
2Laboratoire Collisions Agrégats Réactivité, IRSAMC and UMR5589 du CNRS,
Université de Toulouse
, UPS, 118 route de Narbonne, 31062 Toulouse cedex, France
Search for other works by this author on:
Didier Lemoine
Didier Lemoine
c)
2Laboratoire Collisions Agrégats Réactivité, IRSAMC and UMR5589 du CNRS,
Université de Toulouse
, UPS, 118 route de Narbonne, 31062 Toulouse cedex, France
Search for other works by this author on:
a)
Electronic mail: [email protected]
b)
Electronic mail: [email protected]
c)
Electronic mail: [email protected]
J. Chem. Phys. 140, 124702 (2014)
Article history
Received:
January 29 2014
Accepted:
February 26 2014
Citation
František Karlický, Bruno Lepetit, Didier Lemoine; Quantum modelling of hydrogen chemisorption on graphene and graphite. J. Chem. Phys. 28 March 2014; 140 (12): 124702. https://doi.org/10.1063/1.4867995
Download citation file:
Pay-Per-View Access
$40.00
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Citing articles via
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
Rubber wear: Experiment and theory
B. N. J. Persson, R. Xu, et al.
Related Content
Formation of H2 on graphene using Eley-Rideal and Langmuir-Hinshelwood processes
J. Chem. Phys. (July 2018)
Theoretical assessment of graphene-metal contacts
J. Chem. Phys. (June 2013)
The dissociative chemisorption of CO2 on Ni(100): A quantum dynamics study
J. Chem. Phys. (February 2017)
Quantum dynamics of hydrogen atoms on graphene. II. Sticking
J. Chem. Phys. (September 2015)