Fig. 4: DFT calculations. | Nature Nanotechnology

Fig. 4: DFT calculations.

From: Out-of-plane coordination of iridium single atoms with organic molecules and cobalt–iron hydroxides to boost oxygen evolution reaction

Fig. 4

a, Differential charge density of catalysts, where the yellow and green regions represent electronic accumulation and depletion, respectively. b, PDOS of Ir sites. c, PDOS of Co sites. d, PDOS of Fe sites. e, Gibbs free energy diagram of the Ir site in Ir1/(Co,Fe)-OH. f, Gibbs free energy diagram of the Ir site in Ir1/(Co,Fe)-OH/MI. g, Gibbs free energy diagram of the Co site adjacent to Ir in Ir1/(Co,Fe)-OH/MI. h, Proposed 4e− mechanism of OER at the Co site adjacent to Ir in Ir1/(Co,Fe)-OH/MI. Note: the asterisk denotes the active site for adsorption.

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