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DFT Studies of Palladium Model Catalysts: Structure and Size Effects

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Abstract

An important task for theory is the multi-scale modeling of catalytic properties of nanocrystallites with sizes ranging from clusters of few metal atoms to particles consisting of 103–104 atoms. To explore catalytic properties of nanosized metal catalysts, we developed an approach based on three-dimensional symmetric model clusters of 1–2 nm (~100 metal atoms) with fcc structure, terminated by low-index surfaces. With this modeling technique one is able to describe at an accurate DFT level various catalytic and adsorption properties of metal nanoparticles in quantitative agreement with experimental studies of model catalysts deposited on thin oxide films. Metal nanocrystallites exhibit properties that can significantly vary with their size and shape.

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Acknowledgments

This work was supported in part by Deutsche Forschungsgemeinschaft, Fonds der Chemischen Industrie, the Russian Foundation for Basic Research, and the Siberian Branch of the Russian Academy of Sciences. We also acknowledge a generous allotment of computer time at Leibniz-Rechenzentrum München.

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Authors and Affiliations

  1. Boreskov Institute of Catalysis, Siberian Branch of Russian Academy of Sciences, Novosibirsk, Russia, 630090

    Ilya V. Yudanov

  2. Department Chemie and Catalysis Research Center, Technische Universität München, 85747, Garching, Germany

    Alexander Genest & Notker Rösch

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  1. Ilya V. Yudanov
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  2. Alexander Genest
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  3. Notker Rösch
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Correspondence to Ilya V. Yudanov or Notker Rösch.

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Yudanov, I.V., Genest, A. & Rösch, N. DFT Studies of Palladium Model Catalysts: Structure and Size Effects. J Clust Sci 22, 433–448 (2011). https://doi.org/10.1007/s10876-011-0392-4

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