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The halide anions present in the electrolyte gradually improves the Faradaicefficiencies (FEs) of the multi-hydrocarbon (C2+) products for theelectrochemical reduction of CO2 over copper (Cu) catalysts in the order of F-< Cl- < Br- < I-. However, the mechanism behind the increased yield of C2+products with the addition of halide anions still remains indistinct. In thisstudy, we analysed the mechanism by investigating the electronic structures andcomputing the relative free energies of intermediates formed from CO2 to C2H4on the Cu (100) facet based on density functional theory (DFT) calculations.The results show that formyl *CHO species from the hydrogenation reaction ofthe adsorbed *CO acts as the key intermediate, and the C-C coupling reactionoccurs preferentially between the *CHO and *CO with the formation of a *CHO-COintermediate. Subsequently, the free-energy pathway of C2H4 formation has beenproposed, and we found that the presence of halide anions significantlydecreases the free energy of the *CHOCH intermediate, and enhances thedesorption capacity of C2H4 in the order of F- < Cl- < Br- < I-. Lastly, theobtained results are rationalized by the Bader charge analysis.

The effects of halide anions on the electroreduction of CO2 to C2H4: a density functional theory study