BROWSE

Related Researcher

Author's Photo

Bielawski, Christopher W.
Synthetic Materials & Macromolecules
Research Interests
  • Synthetic chemistry, materials science, polymer chemistry, catalysis, carbon-based materials

ITEM VIEW & DOWNLOAD

First-principles investigation of wet-chemical routes for the hydrogenation of graphene

Cited 0 times inthomson ciCited 0 times inthomson ci
Title
First-principles investigation of wet-chemical routes for the hydrogenation of graphene
Author
Horbatenko, YevhenChoi, MinRuoff, Rodney S.Bielawski, Christopher W.Park, Noejung
Issue Date
2015-11
Publisher
PERGAMON-ELSEVIER SCIENCE LTD
Citation
CARBON, v.93, pp.421 - 430
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.
URI
https://scholarworks.unist.ac.kr/handle/201301/16661
URL
http://www.sciencedirect.com/science/article/pii/S0008622315004546
DOI
10.1016/j.carbon.2015.05.057
ISSN
0008-6223
Appears in Collections:
CHM_Journal Papers
PHY_Journal Papers
Files in This Item:
There are no files associated with this item.

find_unist can give you direct access to the published full text of this article. (UNISTARs only)

Show full item record

qrcode

  • mendeley

    citeulike

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

MENU