For Li-air to become a practical battery technology, many of its current limitations have to be overcome.  While it is specific energy is attractive, it remains questionable whether its practical energy and power density at the cell level can compete with other technologies. We have used first principles methods to look at some of the basic processes going on in Li-air cells.  The various surface facets of lithium peroxide have been studied.  We evaluated the oxygen evolution reaction (OER) on the low-index surfaces of lithium peroxide and identified the elementary reaction steps and the energy profile of the OER.  We found that kinetic rate of the OER processes is highly dependent on surface orientation. The OER processes are kinetically limited by the high activation energy for the evolution of oxygen molecules. We also investigate the mobility of carriers in lithium-peroxide.

Basic calculations on the atomic-scale and engineering limitations of Li-air batteries

243rd National Meeting (2012)

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