期刊
ELECTROCHIMICA ACTA
卷 56, 期 1, 页码 523-530出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.electacta.2010.09.016
关键词
Graphene sheet; Stone-Wales defect; Carboxyl group; Hydrogen peroxide; Density functional calculations
资金
- PIP [11420090100066 CONICET]
- SECyT UNC, Argentina
- [BID PICT 06-946]
- [PME 2006-1581]
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.
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