Electrochemical Modeling Applied to Intercalation Phenomena Using Lattice Kinetic Monte Carlo Simulations: Galvanostatic Simulations
E. Maximiliano Gavilán-Arriazu, Andrés Ruderman, Carlos Bederian, Eduardo Moran Vieyra, Ezequiel P. M. Leiva
TL;DR
This paper introduces a new kinetic Monte Carlo method to simulate electrochemical processes in battery materials under constant current conditions.
Contribution
A novel galvanostatic kinetic Monte Carlo algorithm is developed for simulating intercalation phenomena in battery electrodes.
Findings
The proposed algorithm links electrochemical measurements with atomistic simulations.
Validation tests confirm the algorithm's applicability to intercalation materials.
The framework can be extended to study phenomena beyond continuum-scale simulations.
Abstract
In the present work, we address the theory of the lattice-gas model to the study of intercalation materials by using a novel kinetic Monte Carlo (kMC) algorithm for the simulation of an electrochemical method of everyday use in R&D laboratories: constant-current chrono-potentiometric measurements. The main aim of the present approach is to show how to use these atomistic simulations to study intercalation materials used as electrodes in alkali-ion batteries under galvanostatic conditions. The framework can be applied to related areas. To accomplish this, we explain the electrochemical background, linking the continuum scale with the microscopic events of discrete simulations. A comprehensive theoretical approach developed in a previous work is used as a reference for this aim. The galvanostatic kMC algorithm proposed is explained in detail and is subject to validation tests. The present…
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Taxonomy
TopicsAdvancements in Battery Materials · Conducting polymers and applications · Transition Metal Oxide Nanomaterials