Elucidation of the electrochemical activation of water over Pd by first principles

Jean Sébastien Filhol, Matthew Neurock

Research output: Contribution to journalArticlepeer-review

256 Scopus citations

Abstract

(Figure Presented) Structural changes that occur at the palladium(111)/water interface during the electrocatalytic oxidation and reduction of water (see picture) have been calculated by ab initio methods. These results have been used to construct an electrochemical phase diagram, and demonstrate the influence of the polarization of the water/metal interface on surface properties.

Original languageEnglish (US)
Pages (from-to)402-406
Number of pages5
JournalAngewandte Chemie - International Edition
Volume45
Issue number3
DOIs
StatePublished - Jan 9 2006

Keywords

  • Ab initio calculations
  • Electrochemistry
  • Phase diagrams
  • Water chemistry

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