Fig. 1: DFT calculations on Mo-redirected surface reconstruction of Pr3IrO7. | Nature Communications

Fig. 1: DFT calculations on Mo-redirected surface reconstruction of Pr3IrO7.

From: Reconstructed Ir‒O‒Mo species with strong Brønsted acidity for acidic water oxidation

Fig. 1: DFT calculations on Mo-redirected surface reconstruction of Pr3IrO7.The alternative text for this image may have been generated using AI.

a Crystal structures of Weberite type Pr3IrO7. b Lattice distortion induced by Mo substitution. c Charge density difference for Pr3IrO7 (left) and Mo–Pr3IrO7 (right). Color code: Pr (blue), Ir (green), Mo (purple), and O (red). Red and green shadows represent charge accumulation and depletion, respectively. d PDOS of Ir 5d, Mo 3d, and O 2p orbitals for Pr3IrO7 (top) and Mo–Pr3IrO7 (bottom). e PDOS of different kinds of lattice oxygen. f Schematic illustration for the accelerated surface reconstruction upon Mo substitution. g Pourbaix diagram of Mo–IrO2–Ov.

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