  The applied potential governs lithium-intercalation and electrode passivation
reactions in lithium ion batteries, but are challenging to calibrate in
condensed phase DFT calculations. In this work, the "anode potential" of
charge-neutral lithium-intercalated graphite (LiC(6)) with oxidized edge planes
is computed as a function of Li-content n(Li)) at edge planes, using ab initio
molecular dynamics (AIMD), a previously introduced Li+ transfer free energy
method, and the experimental Li+/Li(s) value as reference. The voltage
assignments are corroborated using explicit electron transfer from
fluoroethylene carbonate radical anion markers. PF6- is shown to decompose
electrochemically (i.e., not just thermally) at low potentials imposed by our
voltage calibration technique. We demonstrate that excess electrons reside in
localized states-in-the-gap in the organic carbonate liquid region, which is
not semiconductor-like (band-state-like) as widely assumed in the literature.
