Fig. 5: Monitoring of reaction intermediates and DFT calculations. | Nature Communications

Fig. 5: Monitoring of reaction intermediates and DFT calculations.

From: Highly efficient anion exchange membrane water electrolyzers via chromium-doped amorphous electrocatalysts

Fig. 5

a In-situ SR-IR measurements in the range of 3900–3750 cm−1 and 1100–800 cm−1 under various potentials for CoCrOx during the OER process. b Infrared transmittance signals versus potentials of *O, *OH and *OOH intermediates. c The proposed alkaline OER mechanism on CoCrOx. The model colors are Co (purple), Cr (blue), O (red) and H (pale pink). d OER free-energy diagrams at 0 V (left) and 1.23 V (right) for FeCrOx, CoCrOx and NiCrOx. e Differential charge densities (blue and yellow regions indicate electron depletion and accumulation, respectively). The model colors are Fe (yellow-brown), Co (purple), Ni (green), Cr (blue), O (red) and H (pale pink). f TDOS and (g) PDOS of FeCrOx, CoCrOx and NiCrOx.

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