1 Department of Physics, Technical University of Denmark2 Theoretical Atomic-scale Physics, Department of Physics, Technical University of Denmark3 Stanford University4 Department of Energy Conversion and Storage, Technical University of Denmark5 Center for Atomic-scale Materials Design, Center, Technical University of Denmark6 Stanford University
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.
Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, 2012, Vol 116, Issue 7, p. 4698-4704