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Theoretical Methodology for Studying Oxygen Reduction Reaction (ORR) on Disordered Binary Alloy Surfaces

Published online by Cambridge University Press:  14 July 2014

Ernesto Lopez-Chavez ,
Alberto García-Quiroz ,
Gerardo González-García ,
Juana Laura Islas-Gómez ,
José A. I. Díaz-Góngora ,
L. Cesar de la Portilla-Maldonado  and
F.L Castillo-Alvarado
Ernesto Lopez-Chavez
Affiliation:
Universidad Autónoma de la Ciudad de México. Av. Fray Servando Teresa de Mier 92-110. Col. Centro Histórico, Del. Cuauhtémoc, CP 06080 Ciudad de México, D.F., México.
Alberto García-Quiroz
Affiliation:
Universidad Autónoma de la Ciudad de México. Av. Fray Servando Teresa de Mier 92-110. Col. Centro Histórico, Del. Cuauhtémoc, CP 06080 Ciudad de México, D.F., México.
Gerardo González-García
Affiliation:
Universidad Autónoma de la Ciudad de México. Av. Fray Servando Teresa de Mier 92-110. Col. Centro Histórico, Del. Cuauhtémoc, CP 06080 Ciudad de México, D.F., México.
Juana Laura Islas-Gómez
Affiliation:
Universidad Autónoma Metropolitana. Av. San Pablo 180, Reynosa Tamaulipas, Azcapotzalco, 02200 Ciudad de México D. F., México.
José A. I. Díaz-Góngora
Affiliation:
Centro de Investigación en Ciencia Aplicada y Tecnología Avanzada del Instituto Politécnico Nacional. Legaria 694, Col. Irrigación, Miguel Hidalgo, CP 11500 Ciudad de México D. F., México.
L. Cesar de la Portilla-Maldonado
Affiliation:
Instituto Politécnico Nacional. Edificio 9 Unidad Profesional Adolfo López Mateos, Zacatenco, México, D.F., CP 07738 Ciudad de México D. F., México.
F.L Castillo-Alvarado
Affiliation:
Instituto Politécnico Nacional. Edificio 9 Unidad Profesional Adolfo López Mateos, Zacatenco, México, D.F., CP 07738 Ciudad de México D. F., México.
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Abstract

The catalytic activity of disordered binary alloy metal surfaces is investigated for the oxygen reduction reaction (ORR) by generating free energy diagrams and performing calculations on d-band centers of alloys. The disorder was simulated using virtual crystal approximation; then, based on periodic, self-consistent density functional theory (DFT) methods, we calculated adsorption energies of reaction intermediates. Alternative pathway for ORR mechanism, involving proton/electron transfer to adsorbed oxygen and hydroxyl, is considered. The methodology was applied to (111) surface of PdxCu1-x disordered binary alloys, with different values of x concentration. This study found that at the ORR equilibrium potential of 1.23 V, the reactivity of all surfaces is shown to be limited by the rate of OH removal from the surface. Among the surfaces studied, the surface of Pd0.80Cu0.20 shows the highest reactivity and is more active than other non-Pt alloys. These results are in excellent agreement with earlier experimental and theoretical work.

Keywords

alloycatalyticsimulation
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1677: Symposium M – Fuel Cells, Electrolyzers and Other Electrochemical Energy Systems , 2014 , mrss14-1677-m06-04
Copyright
Copyright © Materials Research Society 2014 

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References

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