Fig. 4: The DFT calculations.
From: Modulating adsorbed hydrogen drives electrochemical CO2-to-C2 products
a The energy barrier of CO2 was converted to *CO over Cu(111) and Cu-N4. b The free energy diagram for the CO2RR to describe the possible C–C coupling step from *CO over Cu(111). c Reaction energy of *CO hydrogenation to *CHO on Cu(111) as a function of *H coverage. d Proposed reaction mechanism for CO2RR to C2 products on the M-Cu1/CuNP.
