“Modeling temperature effects on a graphite Li-ion anode by Kinetic Monte Carlo simulations

E. LEIVA ; M. GAVILAN; A. PAZ; O. OVIEDO; B. LOPEZ; M. OTERO; D. BARRACO

Belgrado

Congreso; 71st Annual Meeting of the International Society of Electrochemistry; 2020

International Society of Electrochemistry

The Li-ion battery is one of the most important devices involved in the change towards a new energetic paradigm, being graphite themost used material as anode due to its high specific capacity, low cost, and low volume expansion, to name a few properties. Li-ion(de)intercalation (from)into graphite involves a series of stable compounds denoted as stages. Understanding how external variables,such as pressure or temperature, affect batteries is important to improve their operation since they have demonstrated to play a role inseveral processes, such as changes in the interphase resistance. Several studies have tackled temperature effects on Li-ion intercalationinto graphite but, until now, none has addressed a detailed atomistic study.In this presentation, we introduce our most recent results regarding the kinetics of Li-ion (de)intercalation (from)into graphite from atheoretical-computational perspective, using the kinetic Monte Carlo (kMC) method. We have extended our previous work [1] to cover acomplete set of properties at different temperatures, which can be contrasted with experimental results. In this respect, we havesimulated cyclic voltammograms and potentiostatic steps, and calculated diffusion coefficients and exchange current densities fordifferent states of charge at different temperatures