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Issue 37, 2007
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Estimations of electric field effects on the oxygen reduction reaction based on the density functional theory

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Abstract

By varying the external electric field in density functional theory (DFT) calculations we have estimated the impact of the local electric field in the electric double layer on the oxygen reduction reaction (ORR). Potentially, including the local electric field could change adsorption energies and barriers substantially, thereby affecting the reaction mechanism predicted for ORR on different metals. To estimate the effect of local electric fields on ORR we combine the DFT results at various external electric field strengths with a previously developed model of electrochemical reactions which fully accounts for the effect of the electrode potential. We find that the local electric field only slightly affects the output of the model. Hence, the general picture obtained without inclusion of the electric field still persists. However, for accurate predictions at oxygen reduction potentials close to the volcano top local electric field effects may be of importance.

Graphical abstract: Estimations of electric field effects on the oxygen reduction reaction based on the density functional theory

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Publication details

The article was received on 19 Apr 2007, accepted on 16 Jul 2007 and first published on 31 Jul 2007


Article type: Paper
DOI: 10.1039/B705938H
Citation: Phys. Chem. Chem. Phys., 2007,9, 5158-5161
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    Estimations of electric field effects on the oxygen reduction reaction based on the density functional theory

    G. S. Karlberg, J. Rossmeisl and J. K. Nørskov, Phys. Chem. Chem. Phys., 2007, 9, 5158
    DOI: 10.1039/B705938H

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