Degradation of Pt catalysts in PEFCs: A new perspective from molecular dynamic modeling

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Abstract

Recent theories in literature invoke electrochemical dissolution/ recrystallization mechanisms to explain the loss of the electrochemically active area of Pt nanocrystalline catalysts in polymer electrolyte fuel cells, with some significant discrepancies in experimental observations. This paper reports findings in molecular dynamic (MD) simulations of Pt nanocrystallites in a polymer electrolyte environment. The MD simulations reveal that the Pt nanocrystallites can become unstable and undergo instantaneous disintegration under a mainly electric interaction between charged Pt nanocrystallites and a polarized polymer electrolyte during a charging process. These results also indicate that the instantaneous disintegration of charged Pt nanocrystallites results in temperature rises in the interfacial area.

Original languageEnglish
JournalElectrochemical and Solid-State Letters
Volume11
Issue number4
DOIs
StatePublished - Feb 22 2008

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Nanocrystallites
Molecular dynamics
electrolytes
disintegration
degradation
Electrolytes
molecular dynamics
catalysts
Degradation
Polymers
Catalysts
Disintegration
polymers
fuel cells
charging
Computer simulation
dissolving
simulation
Fuel cells
Dissolution

ASJC Scopus subject areas

  • Electrochemistry
  • Materials Science(all)

Cite this

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abstract = "Recent theories in literature invoke electrochemical dissolution/ recrystallization mechanisms to explain the loss of the electrochemically active area of Pt nanocrystalline catalysts in polymer electrolyte fuel cells, with some significant discrepancies in experimental observations. This paper reports findings in molecular dynamic (MD) simulations of Pt nanocrystallites in a polymer electrolyte environment. The MD simulations reveal that the Pt nanocrystallites can become unstable and undergo instantaneous disintegration under a mainly electric interaction between charged Pt nanocrystallites and a polarized polymer electrolyte during a charging process. These results also indicate that the instantaneous disintegration of charged Pt nanocrystallites results in temperature rises in the interfacial area.",
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AB - Recent theories in literature invoke electrochemical dissolution/ recrystallization mechanisms to explain the loss of the electrochemically active area of Pt nanocrystalline catalysts in polymer electrolyte fuel cells, with some significant discrepancies in experimental observations. This paper reports findings in molecular dynamic (MD) simulations of Pt nanocrystallites in a polymer electrolyte environment. The MD simulations reveal that the Pt nanocrystallites can become unstable and undergo instantaneous disintegration under a mainly electric interaction between charged Pt nanocrystallites and a polarized polymer electrolyte during a charging process. These results also indicate that the instantaneous disintegration of charged Pt nanocrystallites results in temperature rises in the interfacial area.

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