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

Abstract

Cu-based catalysts have attracted much attention in the field of electrocatalytic CO2 reduction reactions (CRR). In our current work, the electrocatalytic reduction of CO2 by Cu cluster supported on CeO2 is calculated according to the density functional theory (DFT), and some interesting results are obtained. Monometallic copper cluster electrocatalysis of CO2 produce C2 products at lower potentials. The overpotential for the generation of ethylene is much lower than those of other products. The modulation of the substrate CeO2 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 C2 products. The results of this study help to further understand the role of Cu-based catalysts in the electrocatalytic reduction of CO2 from theoretical point of view and provide guidance for future electrocatalytic experiments based on CRR.