Role of Gold Atoms in Oxidation and Reduction of Cationic Rhodium–Gold Oxide Clusters, Rh<sub><i>n</i></sub>Au<sub><i>m</i></sub>O<sub><i>k</i></sub><sup>+</sup>, Studied by Thermal Desorption Spectrometry and DFT Calculations

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  • Fumitaka Mafuné
    Department of Basic Science, School of Arts and Sciences, The University of Tokyo, Komaba, Meguro, Tokyo 153-8902, Japan
  • Satoshi Kudoh
    Department of Basic Science, School of Arts and Sciences, The University of Tokyo, Komaba, Meguro, Tokyo 153-8902, Japan
  • Masato Takenouchi
    Department of Basic Science, School of Arts and Sciences, The University of Tokyo, Komaba, Meguro, Tokyo 153-8902, Japan

説明

The effect of Au atom addition to Rhn+ on redox reactions was investigated by measuring the oxidation rate constants and threshold energies of the thermal reduction of gas-phase rhodium–gold oxide clusters, RhnAumOk+ (n = 4–8; m = 0, 1, 2) and by density functional theory (DFT) calculation. The thermally stable clusters at ∼800 K were found to be RhnAumOn+ regardless of m, suggesting that Au atoms are less or negatively involved in stabilization of the oxides. The DFT calculations on the stable Rh6AumO6+ clusters showed that Au atoms bind to Rh atoms, keeping O atoms away from the Au atoms. Electronically, the Au atoms reduced the natural charges of Rh and O atoms, forming superoxide, O2–. The Au atoms are considered to have an oxidation state of −1 in Rh6Au2O6+.

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