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

Research output: Contribution to journalArticlepeer-review

4 Scopus citations


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 (US)
Pages (from-to)B59-B62
JournalElectrochemical and Solid-State Letters
Issue number4
StatePublished - 2008

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Materials Science(all)
  • Physical and Theoretical Chemistry
  • Electrochemistry
  • Electrical and Electronic Engineering


Dive into the research topics of 'Degradation of Pt catalysts in PEFCs: A new perspective from molecular dynamic modeling'. Together they form a unique fingerprint.

Cite this