Ir Single Atoms Doped Cuboctahedral Pd for Boosted Methanol Oxidation Reaction

Abstract The construction of binary metal Pd‐based catalysts is an effective strategy to enhance the activity of methanol oxidation reaction. Herein, atomically dispersed Ir single atoms doped to cuboctahedral Pd nanoparticles (Ir‐SAs/Pd) as efficient catalysts for alkaline methanol oxidation are prepared via a simple chemical reduction method. The synthetic Ir‐SAs/Pd catalysts exhibit the outstanding mass activity of about 1717.3 mA mg Pd −1 compared with pure Pd and commercial Pd/C in electrooxidation for methanol. Meanwhile, the introduction of Ir single atoms enhances the CO tolerance of Pd nanoparticles to a large extent. On the basis of density functional theory results, the enhanced catalytic performance and CO tolerance rely on the effective improvement of the electron dominance near Fermi level and the negative shift of the d‐band center for Pd as a result of the electron redistribution between Pd and Ir atoms. This article will provide new insight into the design of high‐performance binary metal catalysts for methanol oxidation in alkaline media.