Journal
ELECTROCHIMICA ACTA
Volume 56, Issue 1, Pages 523-530Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.electacta.2010.09.016
Keywords
Graphene sheet; Stone-Wales defect; Carboxyl group; Hydrogen peroxide; Density functional calculations
Categories
Funding
- PIP [11420090100066 CONICET]
- SECyT UNC, Argentina
- [BID PICT 06-946]
- [PME 2006-1581]
Ask authors/readers for more resources
The adsorption of hydrogen peroxide on pristine and modified graphene sheets is studied by means of density functional theory calculations. The system considered involves perfect and defective layers, which can be pristine or functionalized with carboxyl groups. It is found that functionalization increases (in absolute value) the adsorption energy of hydrogen peroxide and improves the reduction reaction due to a favourable change in the properties of the defective layer. These changes are analyzed and mechanisms for the reduction reaction of hydrogen peroxide on the different surfaces are proposed. The associated energy barriers are calculated by means of state-of-the-art calculation methods. (C) 2010 Elsevier Ltd. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available