Regensburg 2022 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 21: Materials for Energy Storage (joint session KFM/CPP)
CPP 21.6: Talk
Wednesday, September 7, 2022, 11:25–11:45, H7
Study on Li Ion Diffusion in LixV2O5 using First Principle Calculations and Kinetic Monte Carlo Simulations — •Fabian Dietrich1, Eduardo Cisternas1, Marcelo Pasinetti2, and Gonzalo Dos Santos2,3 — 1Universidad de La Frontera, Temuco, Chile — 2Universidad Nacional de San Luis, CONICET, San Luis, Argentina — 3Universidad de Mendoza, Mendoza, Argentina
We study the Li diffusion in LixV2O5 (0<x ≤ 1) - a potential cathode material for Lithium ion batteries. Different diffusion pathways in this material in dependence on the Li ion concentration are investigated by applying first-principles calculations. The results are used to obtain the corresponding diffusion coefficients by employing two complementary methodologies: Kinetic Monte Carlo (KMC) simulations and a statistical thermodynamics approach. The KMC simulations for two different crystal planes give new evidence that the diffusion occurs mainly along the [010] direction, while the corresponding diffusion coefficients show a temperature dependence obeying the Arrhenius’ Law. The necessity of the consideration of concentration-dependent barrier heights in the KMC simulations are demonstrated by looking at the significant changes of the concentration-dependence of the diffusion coefficients. The simulated diffusion coefficients of the combined approach show a good quantitative agreement with experimental data reported previously.