Simulating Linear Sweep Voltammetry from First-Principles: Application to Electrochemical Oxidation of Water on Pt(111) and Pt3Ni(111)

Venkatasubramanian Viswanathan, Heine Anton Hansen, Jan Rossmeisl, Thomas Francisco Jaramillo, Heinz Pitsch, Jens K. Nørskov

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Abstract

Cyclic voltammetry is a fundamental experimental method for characterizing adsorbates on electrochemical surfaces. We present a model for the electrochemical solid–liquid interface, and we simulate the linear sweep voltammogram of the electrochemical oxidation of H2O on Pt(111) and Pt3Ni(111), based on kinetic and thermodynamic parameters computed by Density Functional Theory (DFT) and the dynamics of the system solved through Monte Carlo-based methods. The model predicts onset of OH and O formation in good agreement with voltammetric and ex situ XPS experiments.

Original languageEnglish
JournalThe Journal of Physical Chemistry Part C
Volume116
Issue number7
Pages (from-to)4698-4704
ISSN1932-7447
DOIs
Publication statusPublished - 2012

Bibliographical note

Copyright © 2012 American Chemical Society. This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes.

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