Ab initio molecular dynamics simulations of initial stage of SEI film formation

Most working commercial lithium ion batteries rely on organic solvent-based electrolytes which decompose on the graphitic negative electrode surface at the negative voltages at which battery charging take place. Ethylene carbonate (EC)-containing solvents are unique in their ability to form a stable passivating solid electrolyte interphase (SEI) layer that stops further electron-induced solvent decomposition. Ab initio molecular dynamics (AIMD) calculations can elucidate this process. We note that failure to form a good SEI layer leads to early aging, degradation and failure of the Li-ion battery.

Li Transport
in Graphite Electrode

Plating

Strain Maps

X-Ray Tomography

LiCoO2 Particle 1

LiCoO2 Particle 2

Tin Oxide Nanowires

Neutron Imaging

Dendrites and Fracture

STEVE HARRIS