Fig. 3: Theoretical calculations of SrIrO3-based perovskite catalysts.
From: The formation of unsaturated IrOx in SrIrO3 by cobalt-doping for acidic oxygen evolution reaction
a Pourbaix diagram of SrIrO3. b Possible computational models of IrOx, IrCosurfOx (surface Co doping) and IrunsatCo2LOx (second layer Co doping with unsaturated IrOx) for DFT calculations. c Adsorbate evolution mechanism (AEM) diagram. d OER free energy diagrams of different models. e Overpotential of different computational models. f Density of states diagrams for IrOx and IrunsatCo2LOx, and (g, h) energy band center and volcano plot for different computational models.
