Fig. 2: Atomic concentration and the degree of oxidation of Zr-ZrO2 NP.
From: Three-dimensional atomic insights into the metal-oxide interface in Zr-ZrO2 nanoparticles
a, b Atomic concentration ρN distribution (a) and the degree of oxidation (b) of all the atoms in Zr1. Each slice has a thickness of 5.3 Å. To increase the signal-to-noise ratio, we convolved the degree of oxidation with a 2-Å-wide 3D Gaussian kernel, but this also reduces the 3D spatial resolution of oxidation map to ≈ 4 Å. c Distribution of ρN in c-ZrO2 (blue), a-ZrO2 (red) and metal core (yellow) phase. c-ZrO2 has a slightly larger ρN distribution by 1% (dashed lines) than a-ZrO2. The inset figure shows the magnified histogram of metal core. d The ρN distribution of metal/c-ZrO2 as a function of the distance from the surface of metal core. The dashed lines show the standard ρN in Zr metal (red) and cubic phase ZrO2 (blue). e A slice through the Zr1 NP as the red rectangle marked in (b), showing the degree of oxidation at different regions. f 3D surface rendering of local degree of oxidation and corresponding atomic concentration ρN, showing the strong correlation. The cutout is 25 × 25 × 25 Å3. Source data are provided as a Source Data file.
