Kevin Leung (Sandia National Labs)
Joanne Budzien (Department of Physics and Engineering, Frostburg State University)
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 of SEI formation. We note that failure to form a good SEI layer leads to battery problems such as early aging, degradation and failure of the Li-ion battery. High quality intermolecular potentials are required in order for molecular dynamics to provide high quality results; in this work the molecular dynamics surface potentials are provided by ab initio quantum mechanics calculations.