Eur. Phys. J. B 76, 481-486 (2010)
https://doi.org/10.1140/epjb/e2010-00238-7

Hydrogen adsorption on graphene: a first principles study

¹ Institut des Sciences Moléculaires d'Orsay, Université Paris-Sud, CNRS, 91405 Orsay, France
² Institute of Solid State Chemistry, Ural division of Russian Academy of Science, 620041 Ekaterinburg, Russia
³ Laboratoire de Physique des Solides, Université Paris-Sud, CNRS UMR 8502, 91405, Orsay, France
⁴ Department of Physics, University of Newcastle upon Tyne, Newcastle, NE1 7RU, United Kingdom

Corresponding author: ^a viktoria.ivanovskaya@u-psud.fr

Received: 2 April 2010
Revised: 14 June 2010
Published online: 3 August 2010

Abstract

We present a systematic ab initio study of atomic hydrogen adsorption on graphene. The characteristics of the adsorption process are discussed in relation with the hydrogenation coverage. For systems with high coverage, the resultant strain due to substrate relaxation strongly affects H atom chemisorption. This leads to local structural changes that have not been pointed out to date, namely localized surface curvature. We demonstrate that the hydrogen chemisorption energy barrier is independent of the optimization technique and system size, being associated with the relaxation and rehybridization of the sole adsorbent carbon atom. On the other hand, the H desorption barrier is very sensitive to a correct structural relaxation and is also dependent on the degree of system hydrogenation.