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Issue 25, 2007
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Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode

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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

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Publication details

The article was received on 04 Jan 2007, accepted on 02 May 2007 and first published on 30 May 2007


Article type: Paper
DOI: 10.1039/B700099E
Phys. Chem. Chem. Phys., 2007,9, 3241-3250

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    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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