Journal article
Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode
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(-)) --> H(2), 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.
Language: | English |
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Publisher: | The Royal Society of Chemistry |
Year: | 2007 |
Pages: | 3241-3250 |
ISSN: | 14639084 and 14639076 |
Types: | Journal article |
DOI: | 10.1039/b700099e |
ORCIDs: | Pedersen, Thomas Bligaard and Nørskov, Jens Kehlet |