Effect of surface hydroxyl coverage on platinum nanoparticles in the oxygen reduction reaction: All-electron density functional theory analysis

Jungho Shin, Jung Hae Choi, Youn-Sang Bae, Seung Cheol Lee

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Catalysts in commercial proton exchange membrane fuel cells must be optimized for activity and cost, but improvements are hampered for Pt nanoparticles by low activity resulting from extensive OH adsorption. A model system clearly elucidating the impact of OH coverage on Pt nanoparticles was therefore developed. Using first principles calculations, free energies due to changing OH coverage in the oxygen reduction reaction were predicted as functions of electrode potential and local surface structure. Free energy contour plots that considered surface OH coverage were developed. Therefrom, we theoretically predicted the optimum range of operating potentials, yielding design guidelines for catalytic surfaces.

Original languageEnglish
Pages (from-to)86-90
Number of pages5
JournalChemical Physics Letters
Volume610-611
DOIs
Publication statusPublished - 2014 Aug 28

Fingerprint

Platinum
Hydroxyl Radical
Free energy
Density functional theory
Carrier concentration
platinum
Oxygen
density functional theory
Nanoparticles
nanoparticles
oxygen
Proton exchange membrane fuel cells (PEMFC)
free energy
Surface structure
Adsorption
Electrodes
Catalysts
fuel cells
plots
membranes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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abstract = "Catalysts in commercial proton exchange membrane fuel cells must be optimized for activity and cost, but improvements are hampered for Pt nanoparticles by low activity resulting from extensive OH adsorption. A model system clearly elucidating the impact of OH coverage on Pt nanoparticles was therefore developed. Using first principles calculations, free energies due to changing OH coverage in the oxygen reduction reaction were predicted as functions of electrode potential and local surface structure. Free energy contour plots that considered surface OH coverage were developed. Therefrom, we theoretically predicted the optimum range of operating potentials, yielding design guidelines for catalytic surfaces.",
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Effect of surface hydroxyl coverage on platinum nanoparticles in the oxygen reduction reaction : All-electron density functional theory analysis. / Shin, Jungho; Choi, Jung Hae; Bae, Youn-Sang; Lee, Seung Cheol.

In: Chemical Physics Letters, Vol. 610-611, 28.08.2014, p. 86-90.

Research output: Contribution to journalArticle

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AU - Shin, Jungho

AU - Choi, Jung Hae

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AU - Lee, Seung Cheol

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AB - Catalysts in commercial proton exchange membrane fuel cells must be optimized for activity and cost, but improvements are hampered for Pt nanoparticles by low activity resulting from extensive OH adsorption. A model system clearly elucidating the impact of OH coverage on Pt nanoparticles was therefore developed. Using first principles calculations, free energies due to changing OH coverage in the oxygen reduction reaction were predicted as functions of electrode potential and local surface structure. Free energy contour plots that considered surface OH coverage were developed. Therefrom, we theoretically predicted the optimum range of operating potentials, yielding design guidelines for catalytic surfaces.

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