Journal of Chemical Physics

Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery

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We discuss the electrochemical reactions at the oxygen electrode of an aprotic Li-air battery. Using density functional theory to estimate the free energy of intermediates during the discharge and charge of the battery, we introduce a reaction free energy diagram and identify possible origins of the overpotential for both processes. We also address the question of electron conductivity through the Li2 O2 electrode and show that in the presence of Li vacancies Li2 O2 becomes a conductor. © 2010 American Institute of Physics.