Fig. 1: DFT calculations and screening mechanisms of Na0.6Mn1-xTMxO2 (TM: doping candidates) samples. | Nature Communications

Fig. 1: DFT calculations and screening mechanisms of Na0.6Mn1-xTMxO2 (TM: doping candidates) samples.

From: Design principles of practical industrial-scale layered oxide cathodes with air/water stability for sustainable sodium-ion batteries

Fig. 1: DFT calculations and screening mechanisms of Na0.6Mn1-xTMxO2 (TM: doping candidates) samples.

a Stepwise screening mechanisms. b Theoretical calculations of electron localization functions (ELF) for the pristine structure and doped structures with Ti, Cr, Fe, Cu, Zn. c Variation of TM-O bond lengths. d DFT calculations of sodium migration barriers for the Na0.6Mn1-xTixO2 (xā€‰=ā€‰0, 0.02, 0.05, 0.10, 0.15) cathodes. The solid lines represent the calculated energy profile along the full migration path, while data points indicate the corresponding peak values of the migration barriers for each composition. eā€“i Density of states (DOS) calculations of e NMO, f NMT-2, g NMT-5, h NMT-10, i NMT-15.

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