Abstract
A systematic first-principles calculation based on density functional theory is carried out to discuss the redox mechanism of Li 2MnO 3. The lattices of structural models having C2/ m- and C2/ c-type stacking sequences can be regarded as hexagonal, while their symmetry is monoclinic. Different stacking sequences of [Mn 2/3Li 1/3] layers do not cause differences in the energy or crystallographic structure, suggesting a disordered stacking sequence. A calculation for Li 2− x MnO 3 assuming topotactic lithium removal indicates that lithium removal can occur at a potential of about 4.6 V with a wide potential plateau. The electronic structure of Li 2− x MnO 3 shows that the manganese ions remain in the charge state of Mn 4+ and the charge of the removed lithium ions is compensated by the oxidation of oxygen.
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