Fig. 5: DFT calculation of the OER reaction mechanism to elucidate intrinsic activity and stability of Rh-RuO2. | Nature Communications

Fig. 5: DFT calculation of the OER reaction mechanism to elucidate intrinsic activity and stability of Rh-RuO2.

From: Unraveling oxygen vacancy site mechanism of Rh-doped RuO2 catalyst for long-lasting acidic water oxidation

Fig. 5

a–c A two-dimensional activity map for AEM mechanism (a), LOM-OVSM mechanism (b), and LOM-SMSM (c) mechanism based on OER. The adsorption energies of *OH (*OH_OV or *OH_SM) and *O (*O_OV or *O_SM) are applied to be two independent descriptors. A 0.2 eV error bar is shown to describe the theoretical uncertainty. d Comparisons between calculated overpotential and experiment overpotential relationship. e A two-dimensional stability map for d and d-OV. f Charge density difference analysis for d and d-OV slab.

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