A theoretical study of the electrochemical reduction of CO on cerium dioxide supported palladium single atoms and nanoparticles.

Pd/CeO catalysts show superior catalytic performance owing to their optimal cycling activity and stability. In this study, single-atom Pd and eight-atom Pd nanoparticle clusters were supported on the surface of CeO(110) to investigate the effect of loaded-metal size on the catalytic performance of the Pd-CeO system for CO reduction. We investigated the CO reduction reaction (CRR) that produces C products (CO, HCOOH, CHOH, and CH) on Pd/CeO and Pd/CeO by density functional theory.