INFIQC 05475
INSTITUTO DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Unidad Ejecutora - UE
artículos
Título:
The origin of the catalysis of hydrogen peroxide reduction by functionalized graphene surfaces: a DFT study
Autor/es:
GUILLERMINA LETICIA LUQUE; MARIANA ISABEL ROJAS; EZEQUIEL PEDRO MARCOS LEIVA; GUSTAVO ADOLFO RIVAS
Revista:
ELECTROCHIMICA ACTA
Editorial:
PERGAMON-ELSEVIER SCIENCE LTD
Referencias:
Lugar: Amsterdam; Año: 2010 vol. 56 p. 523 - 530
ISSN:
0013-4686
Resumen:
The adsorption of hydrogen peroxide on pristine and modified graphene sheets is studied by meansof 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 peroxideand improves the reduction reaction due to a favourable change in the properties of the defectivelayer. These changes are analyzed and mechanisms for the reduction reaction of hydrogen peroxide on thedifferent surfaces are proposed. The associated energy barriers are calculated by means of state-of-the-artcalculation methods.
