Methane dehydrogenation on Rh@Cu(111): A first-principles study of a model catalyst (Articolo in rivista)

Type
Label
  • Methane dehydrogenation on Rh@Cu(111): A first-principles study of a model catalyst (Articolo in rivista) (literal)
Anno
  • 2006-01-01T00:00:00+01:00 (literal)
Alternative label
  • Kokalj, A; Bonini, N; de Gironcoli, S; Sbraccia, C; Fratesi, G; Baroni, S (2006)
    Methane dehydrogenation on Rh@Cu(111): A first-principles study of a model catalyst
    in Journal of the American Chemical Society (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Kokalj, A; Bonini, N; de Gironcoli, S; Sbraccia, C; Fratesi, G; Baroni, S (literal)
Pagina inizio
  • 12448 (literal)
Pagina fine
  • 12454 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 128 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • SISSA, I-34014 Trieste, Italy; INFM, CNR, Democritos Natl Simulat Ctr, I-34014 Trieste, Italy; Jozef Stefan Inst, SI-1000 Ljubljana, Slovenia (literal)
Titolo
  • Methane dehydrogenation on Rh@Cu(111): A first-principles study of a model catalyst (literal)
Abstract
  • The issue of tuning the relative height of the first two dehydrogenation barriers of methane (CH4 -> CH3 + H and CH3 -> CH2 + H) is addressed using density-functional theory. It is shown that the combination of a very active reaction center-such as Rh-with a more inert substrate-such as Cu(111)-may hinder the second dehydrogenation step with respect to the first, thus resulting in the reverse of the natural order of the two barriers' heights. (literal)
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