Fig. 3: Calculated structures and energies for H adsorption and H–H coupling on proposed metal/TiO2 composites. | Nature Communications

Fig. 3: Calculated structures and energies for H adsorption and H–H coupling on proposed metal/TiO2 composites.

From: Function-oriented design of robust metal cocatalyst for photocatalytic hydrogen evolution on metal/titania composites

Fig. 3

a–c H adsorption at two reactive sites (labeled as a and b) and d–f transition states of H–H coupling on the Pt7Rh6/TiO2, Pt7Cu6/TiO2, and Pt6Cu13/TiO2 composites, respectively. Gibbs adsorption energies for the independent adsorption of H atom on each of the two reactive sites (H_a and H_b), the co-adsorption of two H atoms (H_ab), as well as the H–H coupling barrier Eacoup, are given in eV.

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