Fig. 4: C-C coupling on Cu sites with different local structures.
From: Structure Sensitivity and Catalyst Restructuring for CO2 Electro-reduction on Copper
a C-C coupling barrier Ωa as a function of electrode potential on various Cu surfaces. b Electronic charge on the *OC-CO fragment in the TS (c) bond strength (negative of the integrated COHP, -ICOHP) between C and Cu for the C-C coupling TS as a function of the reaction barriers. d Schematic structure of the TS on three classes of sites, forming 2 Cu-C bonds, 3 Cu-C bonds, and 4 Cu-C bonds, respectively.
