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Protected but Accessible: Oxygen Activation by a Calixarene-Stabilized Undecagold Cluster

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journal contribution
posted on 04.09.2013, 00:00 by Xi Chen, Hannu Häkkinen
DFT computations show that calixarenes stabilize subnanometer Au11 clusters allowing access of small molecules like O2 to reactive metal sites in the core. Maximum of three dioxygen molecules can bind to the cluster, and they are activated to a superoxo O2 state. This study predicts that gold clusters could act as viable oxidation catalysts at ambient conditions based on similar principles as the metal centers in enzymes.