Fig. 5: DFT Calculations. | Nature Communications

Fig. 5: DFT Calculations.

From: High vacancy formation energy boosts the stability of structurally ordered PtMg in hydrogen fuel cells

Fig. 5

a ORR 4-step pathway for the different intermediates on Pt3Mg/Pt1L(111). ORR free energy diagrams for b Pt(111), c Pt3Mg/Pt1L(111), d \(\Delta {E}_{O}\) vs compressive strain of (111) surface, where \(\Delta {E}_{O}={E}_{O}-{E}_{{O}_{{optimal}}}\), e Mg vacancy formation energies for Mg atoms from the surface (1L) and sub-surface (2 L and 3 L) layers of Pt3Mg(111), f Correlation between vacancy formation energies and formation energies for Pt3Mg vs previously reported L10-PtM systems4.

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