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

Skúlason, Egill, Karlberg, Gustav S., Rossmeisl, Jan, Bligaard, Thomas, Greeley, Jeff, Jónsson, Hannes, Nørskov, Jens K.·2007·Phys. Chem. Chem. Phys.
DOI 10.1039/b700099e
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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(-)) --> 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.

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Metadata

Authors
Skúlason, E., Karlberg, G. S., Rossmeisl, J., Bligaard, T., Greeley, J., Jónsson, H., & Nørskov, J. K.
Venue
Phys. Chem. Chem. Phys.
Publisher
Royal Society of Chemistry (RSC)
Published
2007
Volume
9
Issue
25
Pages
3241-3250
ISSN
  • 1463-9076 (ISSN-L)
  • 1463-9084
DOI
10.1039/b700099e
OpenAlex
W2100929361
Cited by
911
References
1
FWCI
9.93
Type
journal article
Language
en
Open access
closed

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CoChat. (2026). Citation check: Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode. https://app.cochat.ai/papers/10.1039/b700099e
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Skúlason, E., Karlberg, G. S., Rossmeisl, J., Bligaard, T., Greeley, J., Jónsson, H., & Nørskov, J. K. (2007). Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode. Phys. Chem. Chem. Phys. https://doi.org/10.1039/b700099e

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