Ab initio calculation of the intercalation voltage of lithium-transition-metal oxide electrodes for rechargeable batteries

Abstract A first-principle's method to predict the intercalation voltage for lithium in metal oxides is presented. Although the intercalation voltage for lithium is often related to aspects of the electronic structure, this voltage can only be accurately calculated from the lithium chemical potential in the anode and cathode. Using the pseudopotential technique the average intercalation voltage of LiMO 2 cathodes is computed for M = Ti, V, Co, Ni and Cu. Although no experimental data are used as input, agreement with experiment is good, indicating the potential to use this method to predict the properties of new compounds.