The Li/air battery has recently received much attention because of its high theoretical energy density. However, there are still many technical problems impeding the development of a practical Li/air battery; even a basic understanding of the molecular reactions governing this electrochemical system remains elusive.  We have used first-principles calculations to improve our understanding of the molecular reaction mechanism and to investigate the Raman and NMR spectroscopic signatures of possible Li/air reaction products/by-products. Our simulations of candidate molecules indicate that specific spectroscopic characteristics can be used to determine the structure and composition of the discharge products from measured spectra.In this presentation, we also discuss our continuum modeling simulations that have helped identify and quantify various capacity-limiting mechanisms of the Li/air battery, such as positive electrode passivation and oxygen transport limitations. We compare our simulation results with experimental work to validate our ab-initio and continuum modeling approach.

Ab initio and continuum modeling of the Li/air system

243rd National Meeting (2012)

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