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MM: Fachverband Metall- und Materialphysik
MM 39: Computational Materials Modelling V
MM 39.5: Talk
Thursday, March 17, 2011, 17:15–17:30, IFW A
Lithium oxide nanoparticles in lithium-air batteries: an ab-initio study — •Nicola Seriani — The Abdus Salam International Centre for Theoretical Physics
Lithium-air batteries may become an attractive solution for energy storage thanks to their high energy density. A key process in this kind of battery is the reversible lithium oxidation at the cathode. To get an atomistic insight into this process, we have performed density functional theory calculations. We show how the resulting oxide phase might be either Li2O or Li2O2, depending on temperature and particle size. At room temperature, Li2O2 is the stable phase for particles smaller than 2.5 nm, whereas at larger diameters Li2O becomes stable. Consequences for battery performance are discussed.