Adsorption, diffusion, and incorporation of Pd in cubic (0 0 1) Cu3N: A DFT study

• DFT study of structural and Electronic properties of 0 0 1 surface of copper nitride.
• Absorption of palladium on the 0 0 1 Cu3N surface in different sites.
• Incorporation of palladium into the Cu3N matrix.
• Study of barrier of energy, if an atom of Pd or Cu is incorporated into the Cu3N bulk.
• The energy barrier results shows that only a small amount of Pd can be accommodated into the Cu3N cell.

We have studied the structural properties of the clean (0 0 1) surface of Cu3N in the anti-ReO3 structure (space group Pm3m) using Density Functional Theory (DFT). We found that a small relaxation occurs: the first interlayer distance is contracted by ∼1.4%, while the second one is expanded by 0.55%. We have also investigated the adsorption of Pd on the (0 0 1)-Cu3N surface and determined the energy barriers for lateral diffusion in the topmost layer. The incorporation of Pd atoms into the bulk was also considered by calculating adsorption sites and energy barriers. It is found that the most stable configuration corresponds to the Pd atom occupying the center of the cube. To arrive to this site, the atom has to overcome an energy barrier of 0.78 eV. This configuration is more stable than adsorption of the Pd atom on the surface.

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