Fig. 5: Theoretical insights into the catalytic mechanisms. | Nature Communications

Fig. 5: Theoretical insights into the catalytic mechanisms.

From: Manipulating C-C coupling pathway in electrochemical CO2 reduction for selective ethylene and ethanol production over single-atom alloy catalyst

Fig. 5: Theoretical insights into the catalytic mechanisms.

a, b The adsorption and dissociation energies of H2O on Cu NW, AgCu NW and Ag1Cu NW. c Gibbs free energy diagrams for *CO hydrogenation to *CHO over Cu NW, Ag1Cu NW and HO-Ag1Cu NW. d Calculated Gibbs free energy diagrams for CO2RR to ethanol and ethylene over Ag1Cu NW. e Proposed reaction pathway for CO2 reduction to ethanol over Ag1Cu NW. The inset in Fig. 5a, c and e shows the DFT-optimized structures. (Cu: yellow, Ag: gray, O: red, H: white, C: black gray).

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