Li batteries In Silico: the role of interfaces

G. LUQUE; P. VELEZ ; ALEXIS PAZ; GAVILÁN ARRIAZU, E. M.; VELASCO, JUAN; PAULA SARAVIA; BARRACO DÍAZ, D.E.; M. E. ZOLOFF MICHOFF; M. ROJAS; E.P.M. LEIVA

Workshop; 2020 IWLIME- 7th International Workshop on Li, Industrial Minerals and Energy; 2020

Univ. Antofagasta, UNC, Univ Mayor de San Andres, Univ. Catolica Boliviana, INFIQC

Lithium batteries are nowadays the most commonly used rechargeable batteries due to their high specific capacity, small size and varied shapes, with high performance and reliability, specially adapted to the applications of the consumers of electronic industry. At first sight, it could appear that the most important properties to consider by these energy accumulation systems are the bulky ones, since Li storage is achieved in many cases in massive materials. However, this phenomenon involves always the transfer of ions and electrons across interfases, and in many cases, kinetic issues are critical to achieve effective energy storage.In the present talk we address by means of computer simulations different materials that can be found in lithium batteries as electrodes, and discuss the interactions of lithium with the interphases showing that these types of studies are essential to understand and achieve and efficient performance of these materials. The figure below illustrates different systems containing Li where interface effects are important: core-shell formation in anodic materials (a), the occurrence of phase boundaries in graphite (b) and the adsorption of polysulfides on a doped graphene surface.