Fig. 6: DFT insights into phase stability and redox mechanism. | Nature Communications

Fig. 6: DFT insights into phase stability and redox mechanism.

From: Electronegativity and entropy design of layered oxides for sodium-ion batteries

Fig. 6: DFT insights into phase stability and redox mechanism.

a The energy difference between the O3 and P2 phases (EO3−EP2) for Na0.67TMO2 configuration. b The ELF calculation results of high-entropy system. c The comparative PDOS of Na0.67TMO2 and Na0.33TMO2. d The bond length change of the TM−O bond upon desodiation in multi-component (red) and the corresponding mono-TM systems (bule).

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