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Charging a Li ion battery requires Li ion transport between the cathode andthe anode. This Li ion transport is dependent upon (among other factors) theelectrostatic environment the ion encounters within the Solid ElectrolyteInterphase (SEI), which separates the anode from the surrounding electrolyte.Previous first principles work has illuminated the reaction barriers throughlikely atomistic SEI environments, but has had difficulty accurately reflectingthe larger electrostatic potential landscape that an ion encounters movingthrough the SEI. In this work, we apply the recently developed QuantumContinuum Approximation (QCA) technique to provide an equilibrium electronicpotentiostat for first-principles interface calculations. Using QCA, wecalculate the potential barrier for Li ion transport through LiF, Li$_2$O, andLi$_2$CO$_3$ SEIs along with LiF-LiF, and LiF-Li$_2$O grain boundaries, allpaired with Li metal anodes. We demonstrate that the SEI potential barrier isdependent on the anode electrochemical potentials in each system. Finally, weuse these techniques to estimate the change in the diffusion barrier for a Liion moving in a LiF SEI as a function of anode potential. We find that properlyaccounting for interface and electronic voltage effects significantly lowersreaction barriers compared to previous literature results.

Voltage dependent first-principles barriers to Li transport within Li ion battery Solid Electrolyte Interphases