Alkali cation specific adsorption onto fcc(111) transition metal electrodes

J. N. Mills, I. T. McCrum, M. J. Janik

Research output: Contribution to journalArticlepeer-review

51 Scopus citations

Abstract

The presence of alkali cations in electrolyte solutions is known to impact the rate of electrocatalytic reactions, though the mechanism of such impact is not conclusively determined. We use density functional theory (DFT) to examine the specific adsorption of alkali cations to fcc(111) electrode surfaces, as specific adsorption may block catalyst sites or otherwise impact surface catalytic chemistry. Solvation of the cation-metal surface structure was investigated using explicit water models. Computed equilibrium potentials for alkali cation adsorption suggest that alkali and alkaline earth cations will specifically adsorb onto Pt(111) and Pd(111) surfaces in the potential range of hydrogen oxidation and hydrogen evolution catalysis in alkaline solutions. This journal is

Original languageEnglish (US)
Pages (from-to)13699-13707
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume16
Issue number27
DOIs
StatePublished - Jul 21 2014

All Science Journal Classification (ASJC) codes

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

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