Figure 3 (IMAGE)

Tohoku University

Figure 3

Caption

(a) H adsorption at the active site, (b) DFT-optimized adsorption geometries of reactant, intermediate, and product at the active site of the Cu23 NC where two main pathways are involved, (c) DFT-computed energy profiles of the associated pathways. All the carbon parts and associated H atoms are removed from the Cu23 NC for the clarity of the figure. Color legend: Cu, brown; S, yellow; P, violet; O, red; C, grey; H, white. 

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©Yuichi Negishi et al.

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