Fig. 6: Diffusion mechanism of metals on titanium carbide surfaces. | npj 2D Materials and Applications

Fig. 6: Diffusion mechanism of metals on titanium carbide surfaces.

From: First-principles and machine-learning approaches for interpreting and predicting the properties of MXenes

Fig. 6

Illustrations of the diffusion mechanism of a transition metal atom adsorbed on Ti2C (left-hand side) or Ti2CO2 (right-hand side), starting from a hollow site above a carbon atom, and ending in a neighboring equivalent position, following the path represented by the arrows. Titanium atoms are represented in silver color, carbon in gray, oxygen in red, and the metal atom in blue. The semi-transparent blue circles are intermediate metastable states of the diffusion.

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