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The Structural Stability of P2-Layered Na-Based Electrodes during Anionic Redox

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Academic year: 2021

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Figure

Figure 1: Oxygen oxidation creates a hole in the |O 2p  band (top). The Fermi level degeneracy in  this localized band is unstable (purple line)
Figure  2:   Characterization   of   pristine   P2-Na 2/3 Mg 1∕3 Mn 2∕3 O 2 .  a)   Atomic structure   showing P2 stacking and honeycomb ordering of the metal layer
Figure  3:   Computed   phase   stability   diagram   of  P2-   and   O2-  Na x Mg 1∕3 Mn 2∕3 O 2
Figure 4: DFT-relaxed structures of partially desodiated Na 1/6 Mg 1/3 Mn 2/3 O 2  (top) for P2  (a) and O2 (b) stacking types and the corresponding DOS projected on non-equivalent   sites
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