The kinetic origin of the Daumas-Hérold model for the Li-ion/graphite intercalation system

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

ELECTROCHEMISTRY COMMUNICATIONS

ELSEVIER SCIENCE INC

Lugar: Amsterdam; Año: 2018 vol. 93 p. 133 - 137

1388-2481

Kinetic Monte Carlo simulations are applied to simulate the insertion of lithium ions into graphite. The present results show how the kinetics of lithium ion intercalation in graphite rules the global process, leading to metastable phases. The relatively slow rate of the events of insertion (deinsertion) of lithium ions into (from) graphite is found to yield the intercalation structures proposed by Daumas and Hérold. These arrangements can be considered as frustrated, metastable structures, with a higher energy than that of the equilibrium state.