Theoretical Investigations of the Oxygen Reduction Reaction on Pt(111)

Keith, John A.; Jerkiewicz, Gregory; Jacob, Timo

doi:10.1002/cphc.201000286

Cited by 234Electrocatalysts for Energy ConversionCatalytic Processes in Materials ScienceAdvanced Chemical Physics Studies

Theoretical Investigations of the Oxygen Reduction Reaction on Pt(111)

Keith, John A., Jerkiewicz, Gregory, Jacob, Timo·2010·ChemPhysChem

DOI 10.1002/cphc.201000286

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Abstract

Computational modeling can provide important insights into chemical reactions in both applied and fundamental fields of research. One of the most critical processes needed in practical renewable energy sources is the oxygen reduction reaction (ORR). Besides being the key process in combustion and corrosion, the ORR has an elusive mechanism that may proceed in a number of complicated reaction steps in electrochemical fuel cells. Indeed, the mechanism of the ORR on highly studied Pt(111) electrodes has been the subject of interest and debate for decades. Herein, we first outline the theory behind these types of simulations and then show how to use these quantum mechanical approaches and approximations to create a realistic model. After reviewing the performance of these methods in studying the binding of molecular oxygen to Pt(111), we then outline our own results in elucidating the ORR and its dependence on environmental parameters, such as solvent, thermodynamic energies, and the presence of an external electrode potential. This approach can, in principle, be applied to other equally complicated investigations of other surfaces or electrochemical reactions.

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Three ORR pathways on Pt(111) are distinguished by when the O-O bond breaks.
“The key feature of the above pathways is when the O-O bond breaks.33”
From A comprehensive review of Pt electrocatalysts for the oxygen reduction reaction: Nanostructure, activity, mechanism and carbon support in PEM fuel cells (2017) · cites this paper as [33]
Keith et al. depicted various possible ORR pathways on Pt(111) by DFT calculation and investigated binding energies for different possible intermediates.
“Keith et al. 33 depicted various possible ORR pathways on Pt (111) by DFT calculation.They investigated the binding energies for different possible intermediates in ORR: H, H 2 , O, O 2 , OH, OOH, H 2 O 2 , and H 2 O with consideration of multiple binding sites for various intermediates.”
From A comprehensive review of Pt electrocatalysts for the oxygen reduction reaction: Nanostructure, activity, mechanism and carbon support in PEM fuel cells (2017) · cites this paper as [33]

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Some reflections on the understanding of the oxygen reduction reaction at Pt(111)
Gómez–Marín, A. M., Rizo, R., & Feliu, J. M. (2013) · Beilstein Journal of Nanotechnology · doi:10.3762/bjnano.4.108 · Cited by 73 · see citing works
Theoretical Studies of Potential‐Dependent and Competing Mechanisms of the Electrocatalytic Oxygen Reduction Reaction on Pt(111)
Keith, J. A., & Jacob, T. (2010) · Angewandte Chemie International Edition · doi:10.1002/anie.201004794 · Cited by 238 · see citing works
Self-citation
Theoretische Untersuchungen zur Sauerstoffreduktion an Übergangsmetall-Elektroden
Fantauzzi, D. (2015) · OPen Access Repositorium der Universität Ulm (OPARU) (Ulm University) · doi:10.18725/oparu-3362
Origin of Large Onset Overpotential and Sluggish Kinetics of the Oxygen Reduction Reaction on Pt(111) Surface
Chen, J., & Chen, S. (2016) · ECS Meeting Abstracts · doi:10.1149/ma2016-01/35/1706 · Cited by 1 · see citing works
New Insights into the Oxygen Reduction Reaction Mechanism on Pt (111): A Detailed Electrochemical Study
Gómez–Marín, A. M., & Feliu, J. M. (2013) · ChemSusChem · doi:10.1002/cssc.201200847 · Cited by 75 · see citing works

Authors: Keith, J. A., Jerkiewicz, G., & Jacob, T.
Affiliations: Universität Ulm (DE)
Queen's University (CA)
Corresponding author: Jacob, Timo
ORCID: Keith, John A.
Jerkiewicz, Gregory
Jacob, Timo
Venue: ChemPhysChem
Publisher: Wiley
Published: 2010-08-19
Volume: 11
Issue: 13
Pages: 2779-2794
ISSN: 1439-4235 (ISSN-L)
1439-7641
DOI: 10.1002/cphc.201000286
OpenAlex: W2110203260
Cited by: 233
References: 96
Citations by year: 2026: 6 · 2025: 7 · 2024: 14 · 2023: 14 · 2022: 16 · 2021: 15 · 2020: 12 · 2019: 15 · 2018: 20 · 2017: 16 · 2016: 15 · 2015: 20 · 2014: 22 · 2013: 15 · 2012: 14
FWCI: 0.45
Type: journal article
Language: en
Open access: closed
Licence: onlinelibrary.wiley.com/termsAndConditions#vor (vor)
Locations: ChemPhysChem (publishedVersion)
PubMed (publishedVersion)
Funders: Alexander von Humboldt-Stiftung
European Commission
Topics: Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › Electrocatalysts for Energy Conversion
Physical Sciences › Materials Science › Materials Chemistry › Catalytic Processes in Materials Science
Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
Keywords: oxygen reduction reaction, Pt(111), reaction mechanism, molecular oxygen adsorption, solvent effects, electrode potential, thermodynamic energy, surface reaction kinetics
MeSH terms: Computer Simulation, Electrochemistry, Electrodes, Oxidation-Reduction, Oxygen, Platinum, Quantum Theory, Surface Properties

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Theoretical Investigations of the Oxygen Reduction Reaction on Pt(111)

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