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Transition metals supported on oxides: density functional cluster studies of palladium deposition on MgO(001)

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Abstract

The interaction of isolated Pd atoms and of a square Pd4 cluster with the (001) surface of MgO is investigated by means of density functional (DF) calculations. The oxide surface is represented by various model clusters and the effect of the surrounding is taken into account by embedding the cluster in point charges and total ion model potentials. The calculations are performed at the relativistic level using the Becke–Perdew exchange-correlation functional. The adsorption properties determined with this computational scheme are compared with other DF results. The bonding of the Pd atoms and clusters with the surface is analyzed in terms of charge density difference plots. It is found that the polarization of the metal adsorbate due to the surface electric field provides an important contribution to the metal–oxide adhesion energy.

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Authors and Affiliations

  1. Lehrstuhl für Theoretische Chemie, Technische Universität München, D-85747, Garching, Germany

    Konstantin M. Neyman, Stefan Vent & Notker Rösch

  2. Istituto Nazionale di Fisica della Materia, Dipartimento di Scienza dei Materiali, Universitá di Milano-Bicocca, via Cozzi 53, 20125, Milano, Italy

    Gianfranco Pacchioni

Authors
  1. Konstantin M. Neyman
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  2. Stefan Vent
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  3. Notker Rösch
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  4. Gianfranco Pacchioni
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Neyman, K.M., Vent, S., Rösch, N. et al. Transition metals supported on oxides: density functional cluster studies of palladium deposition on MgO(001). Topics in Catalysis 9, 153–161 (1999). https://doi.org/10.1023/A:1019170807979

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