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2. Theoretical tools
To design an electrode material on the basis of purely theoretical considerations, the first step is to transcribe the industrial specifications into theoretical language. To do this, we need to redefine, in a slightly more formal way, the set of thermodynamic quantities that characterize an electrode material, in order to link these quantities to what we are able to calculate and, in particular, to the nature of the chemical bond.
2.1 Links with thermodynamics
Let's start by writing down the electrochemical equations involved in the charging and discharging processes. We have seen that the insertion material tested in the laboratory is placed at the positive electrode of the half-battery device. It will be characterized by [Li x...
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