Grand Canonical Monte Carlo Study of Li Intercalation Into Graphite

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

JOURNAL OF THE ELECTROCHEMICAL SOCIETY

ELECTROCHEMICAL SOC INC

Lugar: Cleveland; Año: 2018

0013-4651

Acomputational model is proposed to study lithium-graphite intercalationcompounds in the framework of Monte Carlo simulationsin the Gran Canonical Ensemble. The results suggest the existence of fractionalstages between stages II and I, which are rarely found in most experimentalelectrochemical measurements. These fractional stages seem to be part of a moregeneral intercalation mechanism suggested for other intercalation compounds.The thermodynamic information obtained from the simulations for thesefractional states at room temperature is discussed in the context ofexperimental data. In addition, clear evidence was found for the existence of anew stage, supported by recent experimental measurements.