DFT Comparison the Performance of Pd10Sn5 and Pd10Ag5 Electrocatalyst for Reduction of CO2

CO₂ electrocatalysis as a hydrocarbon is a promising means of achieving economical CO₂-mediated hydrogen energy cycling. Hydrocarbons are renewable hydrogen storage materials. The development of reliable metal alloy electrocatalysts is an urgent but challenging task associated with such systems, although there is still a lack of precise reaction mechanism design. In this study, the performance of Pd₁₀Ag₅ alloy nanoparticles (NPs) and Pd₁₀Sn₅ alloy nanoparticles (NPs) on the electrocatalytic reaction of CO₂ was compare. The kinetic and density functional theory (DFT) calculations show that the selectivity of the Pd-based bimetallic catalyst to the C2 product is greater than that of C1, and the stability of Pd₁₀Ag₅ is better and less affected by the reaction environment. However, the catalytic performance of the Pd₁₀Sn₅ electrocatalyst in the liquid phase is the best. The insight obtained from the calculations is used to develop criteria for identifying new and improved catalysts for electrochemical CO₂ reduction.