Fig. 3: Calculated and experimental transition-metal Pourbaix diagrams constructed with aqueous ion concentrations 10−6 M at 25 °C. | npj Computational Materials

Fig. 3: Calculated and experimental transition-metal Pourbaix diagrams constructed with aqueous ion concentrations 10−6 M at 25 °C.

From: Predicting aqueous stability of solid with computed Pourbaix diagram using SCAN functional

Fig. 3

a–d Mn, e–h Fe, i–l Co, and m–p Ni. SCAN and EXP. are the Pourbaix diagrams generated with energies of the same species calculated using the SCAN functional and from experimental thermodynamic tables, respectively. SCAN (All) and MP PBE are the SCAN and PBE calculated Pourbaix diagrams by including all materials in the given composition space from the Materials Project, respectively. The PBE data were retrieved from the Materials Project14,17,18. Regions with solid are shaded in lake blue. The water stability window is shown in red dashed line.

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