Dynamics of the chemisorption of hydrogen on the Fe(001) surface (Articolo in rivista)

Type
Label
  • Dynamics of the chemisorption of hydrogen on the Fe(001) surface (Articolo in rivista) (literal)
Anno
  • 1991-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1039/FT9918701447 (literal)
Alternative label
  • Alessandra Forni, Gian Franco Tantardini (1991)
    Dynamics of the chemisorption of hydrogen on the Fe(001) surface
    in Journal of the Chemical Society. Faraday transactions (Print); Royal Society of Chemistry, Cambridge (Regno Unito)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Alessandra Forni, Gian Franco Tantardini (literal)
Pagina inizio
  • 1447 (literal)
Pagina fine
  • 1451 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#altreInformazioni
  • Impact Factor 1992: 1.700; SJR 2000 di Phys. Chem. Chem. Phys. (che nel 1999 ha sostituito J. Chem. Soc. Faraday Trans.) : Physical and Theoretical Chemistry, Q2 (literal)
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  • 87 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 5 (literal)
Note
  • Scopus (literal)
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Dipartimento di Chimica, Università degli Studi di Milano, via Golgi 19, 20133 Milano (Italy) CNR-ISTM, Istituto di Scienze e Tecnologie Molecolari, via Golgi 19, 20133 Milano (Italy) (literal)
Titolo
  • Dynamics of the chemisorption of hydrogen on the Fe(001) surface (literal)
Abstract
  • The binding energy curves of the H-Fe(001) system have been computed within a tight-binding approach in the extended Hückel approximation, and have been used to build a LEPS potential-energy surface for H2-Fe(001). The results indicate that the adsorption is exothermic with respect both to atomic and molecular hydrogen. The LEPS potential was then employed in stochastic quasi-classical trajectory calculations to study the dynamics of H2 adsorption. We have found that the dissociative adsorption probability Pa increases for increasing values of the collision and total energies, according to steep S-shaped curves; the H2 translational energy is more effective than the rovibrational component in overcoming the adsorption barrier; Pa decreases on increasing the polar angle of incidence, and a good trend is observed for normal energy scaling: Pa is significantly influenced by the corrugation of the (001) surface. (literal)
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