Unlocking the catalytic activity of an eight-atom gold cluster with a Pd atom

It remains elusive as to how exactly the site-specific atom in a catalyst can induce a chemical reaction mainly due to the observed catalytic performance from an ensemble average of all active atoms in the catalyst. In this work, we have reported the catalytic properties of four metal clusters (namely, Au₈Pd, Au₉, Au₂₄Pd and Au₂₅) for the oxidation of benzyl alcohol. It was found that the Pd atom in the Au₈Pd cluster is likely to be a key to catalyze the oxidation reaction, in which the Pd atom can provide an active site to adsorb and activate O₂. Our calculation study suggests that the high catalytic activity of the Au₈Pd cluster is due to the unique ability of Au₈Pd to mediate the electrons and holes of the adsorbates. This work provides a feasible strategy to enable highly efficient chemical processes via precisely doping foreign atoms into catalysts with atomic precision.