Diego Veloza-Diaz, Robinson Cortes-Huerto
A new simulation approach is presented, based on the seamless combination of electron transfer at the electrode/electrolyte interface with charge and mass transport in electrolyte solutions. This methodology aims to advance the comprehensive modeling of basic electrochemical devices such as electrolytic cells and batteries. The model incorporates a consistent treatment of structural, thermodynamic, and statistical properties of the electrical double layer at non-ideal electron-conducting interfaces. Consequently, key aspects such as Tafel and Butler-Volmer equations, the overpotential concept, and stationary non-equilibrium features such as entropy production emerge naturally from the framework, minimizing the need for ad-hoc assumptions in the simulations. These aspects are illustrated through a simple electrochemical interface model, and further improvements to enhance the modeling capability of complex systems and phenomena relevant to electrochemistry are discussed. One such enhancement, focusing on the influence of fluctuating electric fields on the electron transfer rate, is elaborated in detail.
@article{d9bb2cb8-f3a2-4b6d-b423-ae1221a2d910,
title={A kinetic model of electron transfer at the electrode-electrolyte interface: Statistical mechanics and electrochemical aspects},
author={Diego Veloza-Diaz and Robinson Cortes-Huerto},
year={2014},
language={en}
}TY - JOUR TI - A kinetic model of electron transfer at the electrode-electrolyte interface: Statistical mechanics and electrochemical aspects AU - Diego Veloza-Diaz AU - Robinson Cortes-Huerto PY - 2014 LA - en ER -
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