Electrochemical energy storage at its core relies on the ability to convert the energy released or consumed by the formation or breaking of chemical bonds into electrical work. In its simplest form, the electrochemical storage of energy is achieved by the decomposition of a stable compound, MX, into more elemental components, M and X, which in their separated form have a higher free energy than the original compound. Energy can then be recovered by converting the free energy released during the reverse chemical reaction M+X --> MX into electrical work. The conversion of a chemical free energy change into electrical work is only possible under certain geometric and kinetic mechanistic constraints imposed on the chemical reaction. A Li battery is one example of electrochemical energy storage of this form where M is Li and X corresponds to a variety of intercalation compounds such as graphite, CoO2, Mn2O4 or FePO4. There are many other electrochemical energy storage concepts possible and first-principles computational tools can serve as a powerful tool to explore these before new storage concepts need to be realized experimentally. In this talk I will illustrate how first-principles methods can be used in the design of new electrochemical energy storage devices.

First-principles design of new electrochemical energy storage devices

245th National Meeting (2013)

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