Computer Simulation of Lithium-Ion Storage in Graphite

GAVILLAN ARRIAZU M.; PINTO O. A; LOPEZ DE MISHIMA, B.; PERASSI E.M.; OVIEDO O. A.; LEIVA E. P.M

Buenos Aires

Congreso; 20th Topical Meeting of the International Society of Electrochemistry.; 2017

Theexperimental isotherm of Li-ion insertion into graphite shows different stages(VIII,IV,III,II and I). However, there is also evidence  indicating theexistence of intermediate stages between stages II and I. Its interpretationand phenomenology is not entirely clear yet. In this contribution, we show ourmost recent computational advances in the characterization of such stagesduring Li-ion insertion into graphite . We address this theoreticalcharacterization by using a parametrization for the Li-ion interactions similarto that used  A Grand Canonical Monte Carlo scheme is used toget thermodynamic information such as adsorption isotherms, partial molarentropy and energy.