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A Proposal based on quantum phenomena for the ORR mechanism on Nitrogen-doped Carbon-based electrocatalysts. A DFT study
ANA MARISELA LEGARRETA MENDOZA
NORMA ROSARIO FLORES HOLGUIN
VIRGINIA HIDALINA COLLINS MARTINEZ
DANIEL LARDIZABAL GUTIERREZ
Acceso Abierto
Sin Derechos Reservados
ORR
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.
2017
Memoria de congreso
Inglés
OTRAS
Versión revisada
submittedVersion - Versión revisada
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