Fig. 4: Mechanistic studies by the density functional theory calculations. | Nature Communications

Fig. 4: Mechanistic studies by the density functional theory calculations.

From: Cascade electrocatalysis via AgCu single-atom alloy and Ag nanoparticles in CO2 electroreduction toward multicarbon products

Fig. 4

Mechanistic studies by the density functional theory calculations. A Comparison of the C-C coupling activation barrier for the *CHO (on CuAg and pure Cu) and *COH intermediates (CuAg); B The lowest free energy pathway for the formation of ethanol (orange), ethylene (blue) and acetic acid (magenta) on CuAg and C the associated chemical formula for each elementary step in (B). Source data are provided as a Source Data file.

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