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Theoretical evidence for low kinetic overpotentials in Li-O2 electrochemistry
J. S. Hummelshøj, A. C. Luntz, and J. K. Nørskov
The authors develop a density functional theory model for the electrochemical growth and dissolution of Li2O2 on various facets, terminations, and sites (terrace, steps, and kinks) of a Li2O2 surface. They find that the model reasonably describes discharge and charge of Li-O2 batteries over most of the discharge-charge cycle.
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