Fig. 3: Surface Pourbaix diagrams of various size and shape Pt nanoparticles (NPs) based on density functional theory (DFT) calculation or BE-CGCNN prediction. | Nature Communications

Fig. 3: Surface Pourbaix diagrams of various size and shape Pt nanoparticles (NPs) based on density functional theory (DFT) calculation or BE-CGCNN prediction.

From: Machine learning-enabled exploration of the electrochemical stability of real-scale metallic nanoparticles

Fig. 3

a Pt55 (Ih) based on DFT. b Pt55 (Coh) based on DFT. c Pt55 (Ih) based on BE-CGCNN. d Pt55 (Coh) based on Pt147 (Coh) based on BE-CGCNN. e Pt147 (Ih) based on BE-CGCNN. f Pt147 (Coh) based on BE-CGCNN. The white, blue, orange, and red shaded areas represent bare Pt NPs, OH-covered, O-covered, and Pt dissolution phases, respectively. As the color became darker, more adsorbates are adsorbed. The red and gray spheres of the inset atomic models represent O and Pt atoms, respectively.

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