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    Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
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    • J. K. Nørskov*
      J. K. Nørskov
      Center for Atomic-scale Materials Physics, Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark
       Corresponding author. E-mail:  [email protected].
      More by J. K. Nørskov
    • J. Rossmeisl
      J. Rossmeisl
      Center for Atomic-scale Materials Physics, Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark
      More by J. Rossmeisl
    • A. Logadottir
      A. Logadottir
      Center for Atomic-scale Materials Physics, Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark
      More by A. Logadottir
    • L. Lindqvist
      L. Lindqvist
      Center for Atomic-scale Materials Physics, Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark
      More by L. Lindqvist
    • J. R. Kitchin
      J. R. Kitchin
      Department of Chemical Engineering, University of Delaware, Newark, Delaware 19716
      More by J. R. Kitchin
    • T. Bligaard
      T. Bligaard
      Science Institute, VR-II, University of Iceland, IS-107 Reykjavík, Iceland
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    • H. Jónsson
      H. Jónsson
      Faculty of Science, VR-II, University of Iceland, IS-107 Reykjavík, Iceland
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    The Journal of Physical Chemistry B

    Cite this: J. Phys. Chem. B 2004, 108, 46, 17886–17892
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    https://doi.org/10.1021/jp047349j
    Published October 22, 2004
    Copyright © 2004 American Chemical Society
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    Abstract

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    We present a method for calculating the stability of reaction intermediates of electrochemical processes on the basis of electronic structure calculations. We used that method in combination with detailed density functional calculations to develop a detailed description of the free-energy landscape of the electrochemical oxygen reduction reaction over Pt(111) as a function of applied bias. This allowed us to identify the origin of the overpotential found for this reaction. Adsorbed oxygen and hydroxyl are found to be very stable intermediates at potentials close to equilibrium, and the calculated rate constant for the activated proton/electron transfer to adsorbed oxygen or hydroxyl can account quantitatively for the observed kinetics. On the basis of a database of calculated oxygen and hydroxyl adsorption energies, the trends in the oxygen reduction rate for a large number of different transition and noble metals can be accounted for. Alternative reaction mechanisms involving proton/electron transfer to adsorbed molecular oxygen were also considered, and this peroxide mechanism was found to dominate for the most noble metals. The model suggests ways to improve the electrocatalytic properties of fuel-cell cathodes.

    Copyright © 2004 American Chemical Society

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    Cite this: J. Phys. Chem. B 2004, 108, 46, 17886–17892
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    Published October 22, 2004
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