CO2 Hydrogenation on Gas-Phase Palladium–Zinc Bimetallic Clusters

High Resolution Image Download MS PowerPoint Slide Hydrogenation of CO 2 to valuable products is an attractive method to mitigate the greenhouse effect. Palladium–zinc-based nanomaterials are stable and selective catalysts in the methanol formation process. For a better understanding of the catalytic reaction mechanisms, here, we investigate hydrogen activation and carbon dioxide hydrogenation on Pd x Zn x ( x = 2–4) and Pd 6 clusters using systematic density functional theory analysis, selected on the basis of high-level benchmarks. We show that alloying palladium with zinc makes the H 2 adsorption and dissociation less favored and increases the energies of the highest lying transition states, while zinc strongly stabilizes the formate intermediate, by binding one of its oxygen atoms through a (partial) ionic bond.