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| Author | Dzhurakhalov, A.A.; Peeters, F.M. | ||||
| Title | Structure and energetics of hydrogen chemisorbed on a single graphene layer to produce graphane | Type | A1 Journal article | ||
| Year | 2011 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume | 49 | Issue  |
10 | Pages | 3258-3266 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT); Integrated Molecular Plant Physiology Research (IMPRES) | ||||
| 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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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Oxford | Editor | ||
| Language | Wos | 000291959300014 | Publication Date | 2011-04-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0008-6223; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.337 | Times cited | 46 | Open Access | |
| Notes | ; A.D. thanks M.W. Zhao for a useful correspondence. This work was supported by the Belgian Science Policy (IAP) and the Flemish Science Foundation (FWO-VI). ; | Approved | Most recent IF: 6.337; 2011 IF: 5.378 | ||
| Call Number | UA @ lucian @ c:irua:90877 | Serial | 3275 | ||
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