A mean-field kinetic lattice gas model of electrochemical cells

TL;DR

This paper introduces a mean-field kinetic lattice gas model for simulating electrochemical cells, capturing ion migration, electric fields, and surface reactions to study equilibrium, growth, and dendrite formation.

Contribution

It develops Electrochemical Mean-Field Kinetic Equations (EMFKE) from a microscopic lattice-gas model, incorporating electric fields and surface reactions for the first time.

Findings

Successfully simulates electrochemical equilibrium with correct double-layer structure.

Models growth kinetics during electrochemical reactions.

Reproduces electrochemical dendrite formation in two dimensions.

Abstract

We develop Electrochemical Mean-Field Kinetic Equations (EMFKE) to simulate electrochemical cells. We start from a microscopic lattice-gas model with charged particles, and build mean-field kinetic equations following the lines of earlier work for neutral particles. We include the Poisson equation to account for the influence of the electric field on ion migration, and oxido-reduction processes on the electrode surfaces to allow for growth and dissolution. We confirm the viability of our approach by simulating (i) the electrochemical equilibrium at flat electrodes, which displays the correct charged double-layer, (ii) the growth kinetics of one-dimensional electrochemical cells during growth and dissolution, and (iii) electrochemical dendrites in two dimensions.