Fig. 5: DFT calculations investigating the OER mechanism. | Nature Communications

Fig. 5: DFT calculations investigating the OER mechanism.

From: Engineering high-density microcrystalline boundary with V-doped RuO2 for high-performance oxygen evolution in acid

Fig. 5

a RuO2 (110), V-RuO2 and GB-V-RuO2 (110) models. b Gibbs free energy diagrams for OER based on AEM and LOM pathways over RuO2, V-RuO2 and GB-V-RuO2. c Overpotential difference for AEM and LOM pathways on RuO2, V-RuO2 and GB-V-RuO2. d OER volcano plot of overpotential with ΔG*O – ΔG*OH and ΔGOH as descriptors. e Comparison of formation energies of RuCUS and O vacancies on RuO2, V-RuO2 and GB-V-RuO2 surfaces. Source data for Fig. 5 are provided as a Source Data file.

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