Kinetic Monte Carlo applied to the Li-ion Graphite System: simulation of potentiostatic steps, volammograms, diffusion coefficients and exchange current density

E.M. GAVILÁN ARRIAZU; O. A. PINTO; B. A. LÓPEZ DE MISHIMA; BARRACO, D.E.; O. A. OVIEDO; E. P. M. LEIVA

ELECTROCHIMICA ACTA

PERGAMON-ELSEVIER SCIENCE LTD

Lugar: Amsterdam; Año: 2019

0013-4686

o delve deeper into the kinetics involved in the staging phenomena of lithium insertion into graphite, it is necessary to develop theoretical models that emulate the physical phenomenon involved. In the present work kinetic Monte Carlo simulations are used to carry out a thorough analysis of the Li-ion graphite system, with the twofold aim of providing atomistic support for interpretations based on several experimental electrochemical techniques commonly used in the laboratory and of making theoretical predictions for future experimental work. Cyclic voltammograms and chronoamperometric transients are obtained, and diffusion coefficients and exchange current densities are calculated at different Li loadings of graphite. These results are compared with selected experimental data from the literature. In this way, there emerge details that cannot be observed in ordinary experiments due to methodological/instrumental limitations. For example, it is found that chronoamperometric responses