Fig. 4: DFT calculation results. | Nature Communications

Fig. 4: DFT calculation results.

From: Promoting nickel oxidation state transitions in single-layer NiFeB hydroxide nanosheets for efficient oxygen evolution

Fig. 4

a Free energy diagram for the OER and the reactive intermediates involved with two different catalysts, i.e., NiFeB hydroxide and NiFe hydroxide. Inset: DFT optimized geometries of the intermediates on the NiFeB hydroxide catalyst. b Electron localization functions (ELFs) of the NiFeB (upper) and NiFe (lower) hydroxide catalysts from DFT calculations. The scale bar is on the left with a gray-scale scheme for viewing convenience. The silver, yellow, red, white, green, and purple atoms represent Ni, Fe, O, H, B, and K (counter ions), respectively.

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