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Issue 25, 2013
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pH in atomic scale simulations of electrochemical interfaces

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Abstract

Electrochemical reaction rates can strongly depend on pH, and there is increasing interest in electrocatalysis in alkaline solution. To date, no method has been devised to address pH in atomic scale simulations. We present a simple method to determine the atomic structure of the metal|solution interface at a given pH and electrode potential. Using Pt(111)|water as an example, we show the effect of pH on the interfacial structure, and discuss its impact on reaction energies and barriers. This method paves the way for ab initio studies of pH effects on the structure and electrocatalytic activity of electrochemical interfaces.

Graphical abstract: pH in atomic scale simulations of electrochemical interfaces

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Publication details

The article was received on 12 Mar 2013, accepted on 09 May 2013 and first published on 10 May 2013


Article type: Communication
DOI: 10.1039/C3CP51083B
Citation: Phys. Chem. Chem. Phys., 2013,15, 10321-10325
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    pH in atomic scale simulations of electrochemical interfaces

    J. Rossmeisl, K. Chan, R. Ahmed, V. Tripković and M. E. Björketun, Phys. Chem. Chem. Phys., 2013, 15, 10321
    DOI: 10.1039/C3CP51083B

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