Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

Skúlason, Egill; Tripkovic, Vladimir; Björketun, Mårten E.; Gudmundsdóttir, Sigrídur; Karlberg, Gustav; Rossmeisl, Jan; Bligaard, Thomas; Jónsson, Hannes; Nørskov, Jens K.

doi:10.1021/jp1048887

Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

Density functional theory calculations have been performed for the three elementary steps−Tafel, Heyrovsky, and Volmer−involved in the hydrogen oxidation reaction (HOR) and its reverse, the hydrogen evolution reaction (HER). For the Pt(111) surface a detailed model consisting of a negatively char…