Fig. 5 | Nature Communications

Fig. 5

From: Octahedral gold-silver nanoframes with rich crystalline defects for efficient methanol oxidation manifesting a CO-promoting effect

Fig. 5

Simulated methanol oxidation mechanisms on the catalyst surfaces. a Stable configuration of Au3Ag–Auvac, Au3Ag (410), and Pt (111) surface. b, c Calculated free energy change of methanol oxidation intermediates on the Au3Ag–Auvac, Au3Ag (410), and Pt (111) surfaces, insets are the corresponding configurations of adsorbed intermediates. d Differential charge density of adsorbed CO on Au3Ag–Auvac, where the yellow and cyan contour with an iso-surface value of 0.0001 e/bohr3 indicate reduced and enhanced charge density, respectively. The H, O, C, Au, Ag, and Pt atoms are in white, red, grey, yellow, light blue, and dark blue colors, respectively

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