Chemisorption of CO and H on Pd, Pt and Au nanoclusters: a DFT approach (Articolo in rivista)

Type
Label
  • Chemisorption of CO and H on Pd, Pt and Au nanoclusters: a DFT approach (Articolo in rivista) (literal)
Anno
  • 2009-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1140/epjd/e2009-00041-9 (literal)
Alternative label
  • Paz-Borbon L. O., Johnston R. L., Barcaro G., Fortunelli A. (2009)
    Chemisorption of CO and H on Pd, Pt and Au nanoclusters: a DFT approach
    in The European physical journal. D, Atomic, molecular and optical physics (Print); Springer New York, New York (Stati Uniti d'America)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Paz-Borbon L. O., Johnston R. L., Barcaro G., Fortunelli A. (literal)
Pagina inizio
  • 131 (literal)
Pagina fine
  • 134 (literal)
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  • 52 (literal)
Rivista
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  • 4 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Molecular Modeling Laboratory, Istituto per i Processi Chimico-Fisici del Consiglio Nazionale delle Ricerche (IPCF-CNR), via G. Moruzzi 1, 56124 Pisa, Italy School of Chemistry, University of Birmingham, Edgbaston, Birmingham, B15 2TT, UK (literal)
Titolo
  • Chemisorption of CO and H on Pd, Pt and Au nanoclusters: a DFT approach (literal)
Abstract
  • We have performed a theoretical study of pure metal nanoparticles (Pd/Pt/Au) and their interaction with CO molecules and atomic hydrogen, in order to investigate chemisorption effects of relevance to catalysis by nanoparticles. First-principles density-functional 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. It is found that H adsorption releases surface stress, thus favoring 5-fold symmetry motifs, whereas CO adsorption produces a flattening of the potential energy surface of the metal clusters. (literal)
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