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Nature of reactive and slow evolution kinetics in CO oxidation by supported Au cluster
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View: Figures


Image of FIG. 1.
FIG. 1.

(Top view) Diffusion-reaction path for reactants and CO along the surface 5-c Ti row of atoms. Adj, 1NN, and 2NN denote the Ti atoms over which geometry optimization were performed.

Image of FIG. 2.
FIG. 2.

(Side view) Structure (energy in eV with respect to adsorbed on a clean surface) of diffusing towards and reacting with the cluster. Green lines mark the coordination of the to 5-c Ti. In leftmost structure (0.1), middle structure (1.27), and rightmost structure (8.37), the reactant is binding to 5-c Ti atom denoted as Adj, 2Au, and 3Au in Fig. 1, respectively.

Image of FIG. 3.
FIG. 3.

(Perspective view) The structure (energy in eV with respect to CO adsorbed on a clean surface) of dissociated on the cluster as CO approaches the cluster to form . Left figure (0.05) and middle figure (2.24) denotes CO in 2NN and 1NN positions, respectively. The right (6.19) figure denotes the final structure after has been formed.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Nature of reactive O2 and slow CO2 evolution kinetics in CO oxidation by TiO2 supported Au cluster