Cited by 78Electrocatalysts for Energy ConversionCatalytic Processes in Materials ScienceCO2 Reduction Techniques and Catalysts

First principles computational study on the electrochemical stability of Pt–Co nanocatalysts

Noh, Seung Hyo, Seo, Min Ho, Seo, Joon Kyo, Fischer, Peter, Han, Byungchan·2013·Nanoscale

Abstract

Using density functional theory (DFT) calculations, we identify the thermodynamically stable configurations of Pt-Co alloy nanoparticles of varying Co compositions and particle sizes. Our results indicate that the most thermodynamically stable structure is a shell-by-shell configuration where the Pt atom only shell and the Co only shell alternately stack and the outermost shell consists of a Pt skin layer. DFT calculations show that the structure has substantially higher dissolution potential of the outermost Pt shell compared with pure Pt nanoparticles of approximately the same size. Furthermore, our DFT calculations also propose that the shell-by-shell structure shows much better oxygen reduction reaction (ORR) activity than conventional bulk or nanoparticles of pure Pt. These novel catalyst properties can be changed when the surfaces are adsorbed with oxygen atoms via selective segregation followed by the electrochemical dissolution of the alloyed Co atoms. However, these phenomena are thermodynamically not plausible if the chemical potentials of oxygen are controlled below a certain level. Therefore, we propose that the shell-by-shell structures are promising candidates for highly functional catalysts in fuel cell applications.

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Crossref · 10.1039/c3nr02611f

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Authors
Noh, S. H., Seo, M. H., Seo, J. K., Fischer, P., & Han, B.
Affiliations
  • Daegu Gyeongbuk Institute of Science and Technology (KR)
  • Lawrence Berkeley National Laboratory (US)
Corresponding author
Han, Byungchan
Venue
Nanoscale
Published
2013
Volume
5
Issue
18
Pages
8625
ISSN
  • 2040-3364 (ISSN-L)
  • 2040-3372
OpenAlex
W2160946810
Cited by
78
References
46
Citations by year
2026: 4 · 2025: 5 · 2024: 2 · 2023: 3 · 2022: 7 · 2021: 3 · 2020: 8 · 2019: 3 · 2018: 6 · 2017: 6 · 2016: 9 · 2015: 10 · 2014: 11 · 2013: 1
FWCI
3.76
Type
journal article
Language
en
Open access
closed
Locations
  • Nanoscale (publishedVersion)
  • PubMed (publishedVersion)
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 › Energy › Renewable Energy, Sustainability and the Environment › CO2 Reduction Techniques and Catalysts
Keywords
electrochemical stability, oxygen reduction reaction, dissolution potential, oxygen adsorption, thermodynamic stability, fuel cell catalysts, particle size effects

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