Issue 25, 2007

Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode

Abstract

We present results of density functional theory calculations on a Pt(111) slab with a bilayer of water, solvated protons in the water layer, and excess electrons in the metal surface. In this way we model the electrochemical double layer at a platinum electrode. By varying the number of protons/electrons in the double layer we investigate the system as a function of the electrode potential. We study the elementary processes involved in the hydrogen evolution reaction, 2(H+ + e) → H2, and determine the activation energy and predominant reaction mechanism as a function of electrode potential. We confirm by explicit calculations the notion that the variation of the activation barrier with potential can be viewed as a manifestation of the Brønsted–Evans–Polanyi-type relationship between activation energy and reaction energy found throughout surface chemistry.

Graphical abstract: Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode

Supplementary files

Article information

Article type
Paper
Submitted
04 Jan 2007
Accepted
02 May 2007
First published
30 May 2007

Phys. Chem. Chem. Phys., 2007,9, 3241-3250

Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode

E. Skúlason, G. S. Karlberg, J. Rossmeisl, T. Bligaard, J. Greeley, H. Jónsson and J. K. Nørskov, Phys. Chem. Chem. Phys., 2007, 9, 3241 DOI: 10.1039/B700099E

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