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Oxidation of small gas phase Pd clusters: A density functional study

: Huber, B.; Häkkinen, H.; Landman, U.; Moseler, M.


Pastor, G.M.:
Theory of atomic and molecular clusters : Proceedings of the 4th International Conference TAMC-IV; Toulouse, France, 24 - 28 April, 2004
Amsterdam: Elsevier, 2005 (Computational materials science 35.2006,Nr.3)
International Conference on the Theory of Atomic and Molecular Clusters (TAMC) <4, 2004, Toulouse >
Conference Paper, Journal Article
Fraunhofer IWM ()
electronic and magnetic properties of clusters; spectroscopy and geometrical structure of clusters; reactivity of cluster; cluster oxidation; density functional theory

The adsorption sites of O2 on neutral PdN clusters (N=1-4) were studied using sp in density functional theory. Only for Pd1O2 molecular adsorption is found to be favorable. For Pd2-4O2 dissociative adsorption is found to be favorable. For Pd 2-4O2 dissociative adsorption with the oxygen sitting od Pd bridges sites is preferred. Most Pd clusters reiemin in the same high spin states found for pure gas phase Pd clusters. Only the ground state of Pd4O2 increase its spin from a trip let to a quintet state. For molecular adsorption the O-O bond gets activated to a superoxo-like state.