Figure 6: Computational studies for understanding the site for anchoring a guest atom, Rh. | Nature Communications

Figure 6: Computational studies for understanding the site for anchoring a guest atom, Rh.

From: Catalysis on singly dispersed bimetallic sites

Figure 6

(a) Evolution of energy of a surface defect (either O vacancy, Ovac or Co vacancy, Covac) while it is filled with a Rh atom. (b) Optimized structure upon filling Rh to oxygen vacancy (RhO); in this case the anchored Rh atom bonds with three cobalt atoms and thus a Rh1Co3 bimetallic site is formed. (c) Optimized structure upon replacing a cobalt atom with a Rh atom (RhCo); in this case the anchored Rh atom bonds with four oxygen atoms but not with any cobalt atoms; thus it does not form a Rh1Co3 bimetallic site if Rh replaces a Co atom.

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