Electrocatalytic reduction of CO2 to C2H4 by monometallic Cu4 cluster supported on CeO2(110) surface.

Cu-based catalysts have attracted much attention in the field of electrocatalytic CO 2 reduction reactions (CRR). In our current work, the electrocatalytic reduction of CO 2 by Cu cluster supported on CeO 2 is calculated according to the density functional theory (DFT), and some interesting results are obtained. Monometallic copper cluster electrocatalysis of CO 2 produce C 2 products at lower potentials. The overpotential for the generation of ethylene is much lower than those of other products. The modulation of the substrate CeO 2 changed the electronic structure of the Cu clusters and constructed Cu0 and Cu+1 active sites on the catalyst surface, and the coordinated action of Cu0 and Cu+1 made the C–C coupling more likely to take place and facilitated the generation of C 2 products. The results of this study help to further understand the role of Cu-based catalysts in the electrocatalytic reduction of CO 2 from theoretical point of view and provide guidance for future electrocatalytic experiments based on CRR. • The synergistic interaction between Cu0 and Cu+1 made the C 2 product easier to generate. • Cu 4 /CeO 2 improves the coverage of *CO and promotes the *CO-*CO coupling. • In the electrocatalytic reduction of CO 2 , the Monometallic Cu clusters reduce CO 2 to C 2 products at lower potentials. • The overpotential for the generation of C 2 H 4 is much lower than that for the generation of other products. [ABSTRACT FROM AUTHOR]