Examining Copper Lead Surface Alloys as Potential Catalysts for the Electrochemical Carbon Dioxide Reduction

The conversion of carbon dioxide into useful or environmentally benign chemicals is currently of great interest to reduce greenhouse gas emissions. Yet in spite of numerous efforts effective CO2 conversion still presents a considerable challenge. One of the most promising catalysts for CO2 conversion to hydrocarbons is copper. In this computational study based on density functional theory we have addressed bimetallic PbCu catalysts to elucidate whether there are synergistic catalytic effects through the alloying of Cu with Pb, as suggested experimentally. Using a well-established descriptor for the catalytic activity based on hydrogen and CO adsorption energies, we analyzed the potential catalytic activity of PbCu surface alloys on copper. The computational results confirm that through a combination of strain and ligand effects these surface alloys can act as favorable catalysts for valuable hydrocarbons.