Title
Structure and energetics of hydrogen chemisorbed on a single graphene layer to produce graphane Structure and energetics of hydrogen chemisorbed on a single graphene layer to produce graphane
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Oxford ,
Subject
Physics
Chemistry
Source (journal)
Carbon. - Oxford
Volume/pages
49(2011) :10 , p. 3258-3266
ISSN
0008-6223
ISI
000291959300014
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable sites are determined. The H concentration is varied from a single H atom, to clusters of H atoms up to full coverage. We found that when two or more H atoms are present, the most stable configurations of H chemisorption on a single graphene layer are ortho hydrogen pairs adsorbed on one side or on both sides of the graphene sheet. The latter has the highest hydrogen binding energy. The next stable configuration is the orthopara pair combination, and then para hydrogen pairs. The structural changes of graphene caused by chemisorbed hydrogen are discussed and are compared with existing experimental data and other theoretical calculations. The obtained results will be useful for nanoengineering of graphene by hydrogenation and for hydrogen storage.
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