Overpotential for CO2 electroreduction lowered on strained penta-twinned Cu nanowires

Abstract

Based on first-principles calculations, we predict that penta-twinned Cu nanowires (NWs) are superior to conventional Cu catalysts for CO₂ electroreduction. The penta-twinned NWs possess a combination of ultrahigh mechanical strength, large surface-to-volume ratios and an abundance of undercoordinated adsorption sites, all desirable for CO₂ electroreduction. In particular, we show that the penta-twinned Cu NWs can withstand elastic strains orders of magnitude higher than their conventional counterpart, and as a result their CO₂ electroreduction activities can be significantly enhanced by elastic tensile strains. With a moderate tensile strain, the bias potential for methane production at a decent current density (2 mA cm⁻²) can be reduced by 50%. On the other hand, the competing hydrogen evolution reaction can be suppressed by the tensile strains. The presence of H at the NW surface is found to have a minor effect on CO₂ electroreduction. Finally, we propose to use graphene as a substrate to stretch deposited Cu NWs.