Selectivity Map for the Late Stages of CO and CO ₂ Reduction to C ₂ Species on Copper Electrodes

The electrochemical CO and CO2 reduction reactions (CORR CO2RR) using copper catalysts renewable electricity hold promise as a carbon-neutral route to produce commodity chemicals fuels. However, the exact mechanisms structure sensitivity of Cu electrodes toward C2 products are still under debate. Herein, we investigate ethylene oxide (EOR) proxy late stages CORR ethylene, results compared those acetaldehyde ethanol. Density functional theory (DFT) calculations show that undergoes ring opening before exclusively reducing via *OH formation. Based on generalized coordination numbers (CN), selectivity map for CO2RR shows sites with moderate (5.9 < CN 7.5) efficient production, pristine Cu(100) being more active than defective surfaces such Cu(311). In contrast, kinks edges ethanol while (111) terraces relatively inert.