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Yevhen Horbatenko
다차원 탄소재료 연구단
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First-principles investigation of wet-chemical routes for the hydrogenation of graphene

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Title
First-principles investigation of wet-chemical routes for the hydrogenation of graphene
Author(s)
Yevhen Horbatenko; Min Choi; Rodney S. Ruoff; Christopher W. Bielawski; Noejung Park
Publication Date
2015-11
Journal
CARBON, v.93, no., pp.421 - 430
Publisher
PERGAMON-ELSEVIER SCIENCE LTD
Abstract
To investigate the microscopic mechanism for the wet-chemical hydrogenation of graphene, first principles density functional calculations were performed for the hydrogen transfer reaction between the graphene surface and a mixture of hydrogen carrier and electron donor. For the hydrogen transfer from CH3OH to graphene, as commonly used in Birch-type reductions, the presence of alkali atoms is important not only because they donate electrons but also stabilize the CH3O-. On the other hand, when a hydrogen carrier becomes charge neutral after the transfer, as for the case of CH3NH3+, the presence of alkali atoms is not essential, and the supply of electrons from an external source can lead to as favorable thermodynamics as that of alkali atoms. We suggest that, based on these results, a potentially more efficient experimental procedure can be designed. (C) 2015 Elsevier Ltd. All rights reserved
URI
https://pr.ibs.re.kr/handle/8788114/1833
ISSN
0008-6223
Appears in Collections:
Center for Multidimensional Carbon Materials(다차원 탄소재료 연구단) > Journal Papers (저널논문)
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