Fig. 4: DFT theoretical models. | Nature Communications

Fig. 4: DFT theoretical models.

From: Coordination modulation of iridium single-atom catalyst maximizing water oxidation activity

Fig. 4: DFT theoretical models.The alt text for this image may have been generated using AI.

a, b Proposed 4e− mechanism of oxygen evolution reaction on Ir1/NFS and Ir1/NFH. c, d The free energy profiles of four-step elementary reaction on Ir1/NFS and Ir1/NFH. e, f Diagrams of charge transfer between oxygen-containing intermediates and Ir atom during the oxygen evolution reaction of (e) Ir1/NFS and (f) Ir1/NFH. Green area represents the loss of electrons, while yellow area represents the opposite.

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