Figure 3: Density functional theory calculations for elucidating co-segregation energy. | Nature Communications

Figure 3: Density functional theory calculations for elucidating co-segregation energy.

From: Exsolution trends and co-segregation aspects of self-grown catalyst nanoparticles in perovskites

Figure 3

(a) Schematic illustration of our model used for the calculations of co-segregation energy. Pr, Ba, Mn, T (Mn, Co, Ni and Fe) and O atoms are shown as grey, green, dark blue, purple and red, respectively. The inset red boxes indicate the co-segregation of B-cation with an oxygen vacancy. (b) Comparison of the co-segregation energy with the dopant (T) materials.

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