Título
A Proposal based on quantum phenomena for the ORR mechanism on Nitrogen-doped Carbon-based electrocatalysts. A DFT study
Autor
ANA MARISELA LEGARRETA MENDOZA
NORMA ROSARIO FLORES HOLGUIN
VIRGINIA HIDALINA COLLINS MARTINEZ
DANIEL LARDIZABAL GUTIERREZ
Nivel de Acceso
Acceso Abierto
Materias
Resumen o descripción
Several theories attempt to explain how nitrogen-doped carbon-based electrocatalysts
work during the oxygen reduction reaction (ORR). However, no consensus has been
reached on which of the proposedmechanisms is the most accurate. The present work
aims to establish a hypothesis of this mechanism, based on the hybridization change of
graphene lattice carbons, from sp2 to sp3. As shown in several studies, carbons with sp3
hybridization are able to store electrons (i.e. work as capacitors), this phenomenon, along
with nitrogen inversion, due tolattice defects, presumably allows nitrogen to work as a
switch, by letting pass or stopping the flow of electrons, thus generating active sites to
enhance the ORR. Computational chemistry has been propose to prove this hypothesis.
Ninety-two doped and undopedgraphene atomswere constructed using the Gaussian View
5.0® program and geometries optimized by applying the DFT in Gaussian 09® program, to
compare lattice changes in bond angles and lengths. The obtained results did not present
significant changes to help demonstrating the hypothesis. The understanding of this
phenomenon will allow to evaluatethe feasibility of continuing the study and development
of these type of materials or if they have reached their limit as low-cost electrocatalysts.
Fecha de publicación
2017
Tipo de publicación
Memoria de congreso
Versión de la publicación
Versión enviada
Recurso de información
Formato
application/pdf
Idioma
Inglés
Repositorio Orígen
Fuente de Objetos Científicos Open Access
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