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In lithium ion batteries, Li+ intercalation and processes associated withpassivation of electrodes are governed by applied voltages, which are in turnassociated with free energy changes of Li+ transfer (Delta G_t) between thesolid and liquid phases. Using ab initio molecular dynamics (AIMD) andthermodynamic integration techniques, we compute Delta G_t for the virtualtransfer of a Li+ from a LiC(6) anode slab, with pristine basal planes exposed,to liquid ethylene carbonate confined in a nanogap. The onset of delithiation,at Delta G_t=0, is found to occur on LiC(6) anodes with negatively chargedbasal surfaces. These negative surface charges are evidently needed to retainLi+ inside the electrode, and should affect passivation ("SEI") film formationprocesses. Fast electrolyte decomposition is observed at even larger electronsurface densities. By assigning the experimentally known voltage (0.1 V vs.Li+/Li metal) to the predicted delithiation onset, an absolute potential scaleis obtained. This enables voltage calibrations in simulation cells used in AIMDstudies, and paves the way for future prediction of voltage dependences ininterfacial processes in batteries.

Towards First Principles prediction of Voltage Dependences of Electrolyte/Electrolyte Interfacial Processes in Lithium Ion Batteries