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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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Article information


Submitted
12 Mar 2013
Accepted
09 May 2013
First published
10 May 2013

Phys. Chem. Chem. Phys., 2013,15, 10321-10325
Article type
Communication

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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