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A Dual-Facet Mechanism in Copper Nanocubes for Electrochemical CO2 Reduction into Ethylene.

The product selectivity in the electrochemical reduction of carbon dioxide depends on the structure of the copper electrode. Cube-shaped copper catalysts, defined or enclosed by {100} terraces, {110} edges and {111} corners, exhibit a size-dependent enhanced activity and selectivity towards C2 products, and ethylene in particular. However, the underlying chemical reasons for such a behavior is not fully understood. This computational work investigates the carbon dioxide electroreduction mechanism over copper nanocubes. The analysis of the different pathways illustrates that the thermodynamic picture is limited to describe the ethylene formation. Based on the activation barriers associated with the limiting C2 formation step, we identify a dual-facet mechanism occurring at the interface between the {100} terraces and {110} edges. These results highlight that the reactivity of shape-controlled nanocatalysts goes beyond the facet-selectivity observed in single crystals owing to the possible synergies arising at the intersection between the enclosing crystalline planes.