Cyclic voltammograms for H on Pt(111) and Pt(100) from first principles

Gustav Karlberg, Thomas Jaramillo, Egill Skulason, Jan Rossmeisl, Thomas Bligaard, Jens Kehlet Nørskov

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Abstract

Cyclic voltammetry is a fundamental experimental method for characterizing electrochemical surfaces. Despite its wide use, a way to quantitatively and directly relate cyclic voltammetry to ab initio calculations has been lacking. We derive the cyclic voltammogram for H on Pt(111) and Pt(100), based solely on density functional theory calculations and standard molecular tables. By relating the gas phase adsorption energy to the electrochemical electrode potential, we provide a direct link between surface science and electrochemistry.
Original languageEnglish
JournalPhysical Review Letters
Volume99
Issue number12
Pages (from-to)126101
ISSN0031-9007
DOIs
Publication statusPublished - 2007

Bibliographical note

Copyright 2007 American Physical Society

Keywords

  • TOTAL-ENERGY CALCULATIONS
  • WATER
  • ELECTRODES
  • DOUBLE-LAYER
  • ADSORPTION
  • HYDROGEN
  • REDUCTION
  • OXIDATION
  • TEMPERATURE

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