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dc.contributor.author
Schulte, Erica Daniela
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dc.contributor.author
Belletti, Gustavo Daniel
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dc.contributor.author
Arce, Mauricio Damián
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dc.contributor.author
Quaino, Paola Monica
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dc.date.available
2019-11-21T19:36:34Z
dc.date.issued
2018-05
dc.identifier.citation
Schulte, Erica Daniela; Belletti, Gustavo Daniel; Arce, Mauricio Damián; Quaino, Paola Monica; Oxygen reduction reaction (orr) on bimetallic AuPt and AuPd(1 0 0)–electrodes: Effects of the heteroatomic junction on the reaction paths; Elsevier Science; Applied Surface Science; 441; 5-2018; 663-669
dc.identifier.issn
0169-4332
dc.identifier.uri
http://hdl.handle.net/11336/89456
dc.description.abstract
The seek for materials to enhance the oxygen reduction reaction (orr) rate is a highly relevant topic due to its implication in fuel cell devices. Herein, the orr on bimetallic electrocatalysts based on Au-M (M = Pt, Pd) has been studied computationally, by performing density functional theory calculations. Bimetallic (1 0 0) electrode surfaces with two different Au:M ratios were proposed, and two possible pathways, associative and dissociative, were considered for the orr. Changes in the electronic properties of these materials with respect to the pure metals were acknowledged to gain understanding in the overall reactivity trend. The effect of the bimetallic junction on the stability of the intermediates O 2 and OOH was also evaluated by means of geometrical and energetic parameters; being the intermediates preferably adsorbed on Pt/Pd atoms, but presenting in some cases higher adsorption energies compared with bare metals. Finally, the kinetics of the O–O bond breaking in O 2 ∗ and OOH ∗ adsorbed intermediates in the bimetallic materials and the influence of the Au-M junction were studied by means of the nudge elastic-band method. A barrierless process for the scission of O 2 ∗ was found in Au-M for the higher M ratios. Surprisingly, for Au-M with lower M ratios, the barriers were much lower than for pure Au surfaces, suggesting a highly reactive surface towards the orr. The O–O scission of the OOH ∗ was found to be a barrierless process in Au–Pt systems and nearly barrierless in all Au–Pd systems, implying that the reduction ofO 2 in these systems proceeds via the full reduction of O 2 to H 2 O, avoiding H 2 O 2 formation.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.subject
BIMETALLIC ELECTROCATALYSTS
dc.subject
CATHODE
dc.subject
DFT
dc.subject
FUEL CELL
dc.subject
OXYGEN REDUCTION REACTION
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Oxygen reduction reaction (orr) on bimetallic AuPt and AuPd(1 0 0)–electrodes: Effects of the heteroatomic junction on the reaction paths
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2019-10-10T14:59:10Z
dc.journal.volume
441
dc.journal.pagination
663-669
dc.journal.pais
Países Bajos
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dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Schulte, Erica Daniela. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina
dc.description.fil
Fil: Belletti, Gustavo Daniel. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina
dc.description.fil
Fil: Arce, Mauricio Damián. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina
dc.description.fil
Fil: Quaino, Paola Monica. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina
dc.journal.title
Applied Surface Science
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0169433218302836
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1016/j.apsusc.2018.01.265
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