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Volume 140, 2009
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Influence of water on elementary reaction steps in electrocatalysis

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We studied simple reaction pathways of molecules interacting with Pt(111) in the presence of water and ions using density functional theory within the generalized gradient approximation. We particularly focus on the dissociation of H2 and O2 on Pt(111) which represent important reaction steps in the hydrogen evolution/oxidation reaction and the oxygen reduction reaction, respectively. Because of the weak interaction of water with Pt(111), the electronic structure of the Pt electrode is hardly perturbed by the presence of water. Consequently, processes that occur directly at the electrode surface, such as specific adsorption or the dissociation of oxygen from the chemisorbed molecular oxygen state, are only weakly influenced by water. In contrast, processes that occur further away from the electrode, such as the dissociation of H2, can be modified by the water environment through direct molecule–water interaction.

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The article was received on 11 Feb 2008, accepted on 09 Apr 2008 and first published on 08 Aug 2008

Article type: Paper
DOI: 10.1039/B802270D
Faraday Discuss., 2009,140, 233-244

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    Influence of water on elementary reaction steps in electrocatalysis

    Y. Gohda, S. Schnur and A. Groß, Faraday Discuss., 2009, 140, 233
    DOI: 10.1039/B802270D

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