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Computational Studies of Transition Metal Nanoalloys pp 133–147Cite as

Chemisorption on Metal Clusters and Nanoalloys

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Part of the book series: Springer Theses ((Springer Theses,volume 1))

Abstract

We have performed a theoretical study of pure nanoparticles (Pd/Pt/Au) and their interaction with CO molecules and atomic H, in order to study chemisorption effects of relevance to nanoparticle catalysis. First-principles density functional (DFT) local-relaxations are used to investigate the effect of CO and H adsorption on six structural motifs. The results of the energetic crossover and structural deformations are analyzed in terms of the interplay between metal–metal interactions (including internal and surface stress) and CO–metal and H–metal interactions.

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Authors and Affiliations

  1. Theory Department, Fritz-Haber-Institut der Max-Planck Gesellschaft (FHI), Faradayweg 4-6, 14195, Berlin, Germany

    Lauro Oliver Paz Borbón

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  1. Lauro Oliver Paz Borbón
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Correspondence to Lauro Oliver Paz Borbón .

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© 2011 Springer-Verlag Berlin Heidelberg

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Paz Borbón, L.O. (2011). Chemisorption on Metal Clusters and Nanoalloys. In: Computational Studies of Transition Metal Nanoalloys. Springer Theses, vol 1. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-18012-5_8

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