INVESTIGADORES
BARRACO DIAZ Daniel Eugenio
congresos y reuniones científicas
Título:
Thermodynamic and kinetic modeling of lithium insertion in graphite-Comparison with experiment
Autor/es:
EZEQUIEL P.M. LEIVA; D. BARRACO
Lugar:
Durban
Reunión:
Congreso; 70 Th Aannual Meeting of the International Society of Electrochemistry, Sudafrica 2019; 2019
Institución organizadora:
International Society of Electrochemistry
Resumen:
We tackle the simulation of the Li-ion/graphite system, emulating several electrochemical techniques of common use in laboratory, via the kinetic Monte Carlo method (kMC). Cyclic voltammtry, diffusion phenomena, potentiostatic steps and exchange current density are analyzed. The model consists of a honeycomb lattice to mimic the Li-ion insertion sites of a graphene layer. The layers are then grouped with AAA stacking to set the graphite host. The Hamiltonian consists in different terms to account for different interaction energies [1,2]:
