Kinetic Modeling of Lithium-ion Insertion in Prototypical Systems

E.P.M. LEIVA; MAXIMILIANO GAVILÁN; FERNANDEZ, FRANCISCO; BARRACO DÍAZ, D.E.

Seul

Congreso; 72nd Annual Meeting of the International Society of Electrochemistry; 2021

International Society of Electrochemistry

By now, lithium-ion batteries are well optimized in terms of capacity, proving a success in portable electronics, electric vehicles and stationary storage. On the other hand, the key factors governing the rate performance of the electrodes are not fully understood. In particular, a proper description of Li-ion intercalation in nanosized materials is of primary importance for battery electrode design to find out how size and geometry impact rate performance and lifetime. Most research has been focused on the behaviour of composite electrodes, where the contribution of particles with different sizes and shapes, together with the influence of agglomeration and the binder, plays an important role. This approach circumvents analysis of single-particle behavior, and the partial contribution of each particle to the total behaviour results in a collective average.In the present talk, we address the insertion of Li-ion in prototypical anode and cathode materials through computer simulations. On one side, we describe the use of kinetic Monte Carlo(kMC) simulations to analyze the dynamic behavior of lithium storage in graphite, in close comparison with experiments that use different electrochemical techniques. On the other side, we address the voltammetric single-particle behavior for the intercalation of Li+ in nanosized-microsized LMO by numerical simulations, using a novel approach to describe the interaction between inserted ions. Sample simulations are shown in the figures below.