INFIQC   05475
INSTITUTO DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
Hydrogen peroxide reduction on a carboxyl functionalized graphene sheet: a DFT study
Autor/es:
GUILLERMINA LETICIA LUQUE; MARIANA ISABEL ROJAS; EZEQUIEL PEDRO MARCOS LEIVA
Lugar:
Nice, France
Reunión:
Congreso; 61th Meeting of the International Society of Electrochemistry; 2010
Institución organizadora:
International Society of Electrochemistry
Resumen:
Hydrogen
peroxide reduction on a carboxyl functionalized graphene sheet: a DFT study
G.L.
Luque, M.I. Rojas, E.P.M. Leiva
Unidad de Matemática y
Física, Facultad de Ciencias Químicas,
Universidad Nacional
de Córdoba, 5000 Córdoba, Argentina.
mrojas@fcq.unc.edu.ar
Graphene has
attracted considerable attention from both the experimental and theoretical
scientific communities since it was discovered and
successfully isolated from bulk graphite just a few years ago [1]. Its unique properties such
as high surface area, fast electron transfer rate, high thermal conductivity,
excellent mechanical stiffness, good biocompatibility [2] and low
fabrication procedure cost, makes it a perfect alternative to carbon nanotubes in
the construction of electrochemical (bio)sensors.
In the present work, the
adsorption of hydrogen peroxide on pristine and modified graphene sheets is
studied by means of Density Functional Theory (DFT) calculations. The system
involves perfect and defective layers which can be pristine or functionalized
with carboxyl groups. We consider Stone-Wales (SW) defects which are common types
of stable sidewall defects on carbon nanotubes and graphene. The chemical functionalization of
these surfaces with carboxyl groups modifies their physical and chemical
properties [3], so it is of technological
importance to understand where this functionalization takes place and how the properties
change. We find that functionalization increases (in absolute value) the adsorption
energy of hydrogen peroxide and improves its reduction reaction. The electric
properties and the mechanism of the reduction reaction of hydrogen peroxide on
these surfaces are studied. The local minima
where found through the conjugate gradient (CG) technique, employing DFT
calculations with spin polarization (sp)
as implemented in SIESTA [4]. In order to
study the minimum energy path for the present reaction and determine the energy
barriers we performed state-of-the-art calculation methods using the nudged elastic band method
(NEB) [5].
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