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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 theSolid-Electrolyte-Interphase (SEI), which separates the anode from thesurrounding electrolyte. Previous first principles work has illuminated thereaction barriers through likely atomistic SEI environments, but has haddifficulty accurately reflecting the larger electrostatic potential landscapethat an ion encounters moving through the SEI. In this work, we apply therecently developed Quantum Continuum Approximation (QCA) technique to providean equilibrium electronic potentiostat for first-principles interfacecalculations. Using QCA, we calculate the potential barrier for Li-iontransport through LiF, Li$_2$O, and Li$_2$CO$_3$ SEIs along with LiF-LiF, andLiF-Li$_2$O grain boundaries, all paired with Li metal anodes. We demonstratethat the SEI potential barrier is dependent on the anode electrochemicalpotentials in each system. Furthermore, we find that the threshold potential atwhich the SEI potential barrier switches from encouraging Li ion transporttoward the anode versus discouraging transport toward the anode is highlydependent on the exact SEI chemistry. Finally, we use these techniques toestimate the change in the diffusion barrier for a Li ion moving in a LiF SEIas a function of anode potential.

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