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

It remains elusive how the specific-site atom in a catalyst can exactly 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 report the catalytic properties of the four metal clusters (e.g. Au8Pd, Au9, Au24Pd and Au25) for the oxidation of benzyl alcohol. It is 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 the active site to adsorb and activate O2. Our calculation study suggests that the high catalytic activity of the Au8Pd cluster is due to unique ability of Au8Pd to mediate electrons and holes of the adsorbates. The work provides a feasible strategy to enable highly efficient chemical processes via precisely doping foreign atoms in the catalysts with atomic precision.