Figure 3: Summary of DFT calculations for Li-Nb-Me-O system. | Nature Communications

Figure 3: Summary of DFT calculations for Li-Nb-Me-O system.

From: Origin of stabilization and destabilization in solid-state redox reaction of oxide ions for lithium-ion batteries

Figure 3

Calculated voltage profiles for (a) Li3NbO4 (Li1.5NbO2), (b) Li4/3V1/3Nb1/3O2, (c) Li21/16−xFe6/16Nb5/16O2 and (d) Li21/16−xMn6/16Nb5/16O2, and partial density of states (PDOS) are also shown in e–g. PDOS of Li3−xNbO4 is shown in Supplementary Fig. 15. Transition metal ions are mainly oxidized at an early stage of Li removal, whereas oxide ions are responsible for charge compensation at a late stage. The highest voltage is seen for M=Fe, followed in order by Mn and V, at an early stage of Li removal. Fe 3d orbital strongly hybridized with O 2p orbital at x=0.75 while weak hybridization is observed for the Mn system. V 3d orbital is localized at above O 2p level. These are supported by the PDOS diagrams and calculated partial charge density of electron at the hole state near to Fermi level, as shown in h–j).

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