Computer Simulations of Lithium Ion Storage in Graphite

E.M. GAVILÁN ARRIAZU ; O.A. PINTO; B.A. LOPEZ; E.M. PERASSI; O.A. OVIEDO; E.P.M. LEIVA

Providence, Rhode Island

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

the International Society of Electrochemistry,ISE;

68thAnnual Meeting of the International Society of Electrochemistry. 27 August - 1September 2017, Providence, Rhode Island, USA   Rechargeable lithium batteries have become of primaryimportance due to their technological applications in portable  electronic devices,  and appear  as  themost  promising alternative  for transport  based  on sustainable  electricity. Currently,  the  market of  rechargeable  batteries is  primarily  based on  Li-ion batteries, whoseproduction is continually increasing. However, to extend their applicability atother fields as  electric vehicles,  their energy and power  density must beimproved. In this sense,  understand the processesby which Li-ion intercalation take place on graphite, the preferred materialfor anode in Li-ion batteries, is a fundamental topic to improve  the capabilities of this type of batteries.A  typical isotherm  curve  of  Li-ion  insertion  into graphite,  shows  different stages VIII IV, IV III, III II, andII .However,  there are experimentalevidence  indicates theexistence of intermediate stages, which are usually called "dilutephases". Its interpretation and  phenomenology are  not  yet entirely  clear.  In this  contribution,  we show  our  most recent computational advances in  the characterization of such stages duringthe Li-ion insertion into graphite . We address this theoreticalcharacterization by using a similar parameterization for the Li-ioninteractions.  A Grand Canonical  Monte Carlo scheme is used to get  thermodynamic information such as: adsorptionisotherms, differential entropy and energy.