Molecular simulation of lithium metal deposition

PAZ, S. ALEXIS; SARAVIA, PAULA V.; CALDERÓN, C. ANDREA; PEÑARANDA, GUADALUPE

Workshop; International Workshop on Lithium, Industrial Minerals and Energy IWLiME 2020; 2020

Lithium metal is considered the ultimate anode for energy-storagesystems for its extremely high theoretical specific capacity (3860mAh g−1), the lowest redox potential (−3.040 V vs the standardhydrogen electrode) and a low gravimetric density (0.534 g cm−3). However the main issue associated with this electrode is thegrowth of metal dendrites, also known as high surface area lithium(HSAL), during charge/discharge cycles. Therefore, there is a greatinterest in the study of the mechanism of HSAL formation and theeffect of the different variables that takes places. The final goalis the possibility to tune these variables to control the formationof HSAL.We have developed a computer model based on that of Mayers et. al. to simulate the HSAL growth. The deposition is a random event with probability P that may occurwhen a lithium ion approaches the implicit electrode or apreviously deposited metal atom. This probability P can be connectedto the experimental cell current. In this work we present the effectsthat different P values have in the resulting HSAL morphologies. Thestudy of other process like dissolution or surface diffusion withinthis model, and further extensions, are discussed.