Calculated phase diagrams for the electrochemical oxidation and reduction of water over Pt(111)

Jan Rossmeisl, Jens K. Nørskov, Christopher D. Taylor, Michael J. Janik, Matthew Neurock

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Abstract

Ab initio density functional theory is used to calculate the electrochemical phase diagram for the oxidation and reduction of water over the Pt(111) surface. Three different schemes proposed in the literature are used to calculate the potential-dependent free energy of hydrogen, water, hydroxyl, and oxygen species adsorbed to the surface. Despite the different foundations for the models and their different complexity, they can be directly related to one another through a systematic Taylor series expansion of the Nernst equation. The simplest model, which includes the potential only as a shift in the chemical potential of the electrons, accounts very well for the thermochemical features determining the phase-diagram.

Original languageEnglish (US)
Pages (from-to)21833-21839
Number of pages7
JournalJournal of Physical Chemistry B
Volume110
Issue number43
DOIs
StatePublished - Nov 2 2006

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All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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