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

Jens S. Hummelshøj, Jakob Blomqvist, Soumendu Datta, Tejs Vegge, Jan Rossmeisl, Kristian S. Thygesen, Alan C. Luntz, Karsten W. Jacobsen, Jens K. Nørskov
Year of publication: 
The Journal of Chemical Physics

We discuss the electrochemicalreactions 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 reactionfree energy diagram and identify possible origins of the overpotential for both processes. We also address the question of electron conductivity through the Li 2 O 2 electrode and show that in the presence of Li vacancies Li 2 O 2 becomes a conductor.