Oxygen Adsorption on beta-Cristobalite Polymorph: Ab Initio Modelling and Semiclassical Time-Dependent Dynamics (Articolo in rivista)

Type
Label
  • Oxygen Adsorption on beta-Cristobalite Polymorph: Ab Initio Modelling and Semiclassical Time-Dependent Dynamics (Articolo in rivista) (literal)
Anno
  • 2009-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp9066026 (literal)
Alternative label
  • M. Rutigliano, C. Zazza, N. Sanna, A. Pieretti, G. Mancini, V. Barone and M. Cacciatore (2009)
    Oxygen Adsorption on beta-Cristobalite Polymorph: Ab Initio Modelling and Semiclassical Time-Dependent Dynamics
    in The journal of physical chemistry. A
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • M. Rutigliano, C. Zazza, N. Sanna, A. Pieretti, G. Mancini, V. Barone and M. Cacciatore (literal)
Pagina inizio
  • 15366 (literal)
Pagina fine
  • 15375 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 113 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 10 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 52 (literal)
Note
  • ISI Web of Science (WOS) (literal)
  • Scopu (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • CNR-IMIP CASPUR Scuola Normale Superiore (literal)
Titolo
  • Oxygen Adsorption on beta-Cristobalite Polymorph: Ab Initio Modelling and Semiclassical Time-Dependent Dynamics (literal)
Abstract
  • he adsorption dynamics of atomic oxygen on a model beta-cristobalite silica surface has been studied by combining ab initio electronic structure calculations with a molecular dynamics semiclassical approach. We have evaluated the interaction potential of atomic and molecular oxygen interacting with an active Si site of a model beta-cristobalite surface by performing DFT electronic structure calculations. As expected, 0 is strongly chemisorbed, E(b) = 5.57 eV, whereas molecular oxygen can be weakly adsorbed with a high-energy barrier to the adsorption state of similar to 2 eV. The binding energies calculated for silica clusters of different sizes have revealed the local nature of the O,O(2)-silica interaction. Semiclassical collision dynamic calculations show that O is mainly adsorbed in single-bounce Collisions, with a smaller probability for adsorption via a multicollision mechanism. The probability for Adsorption/desorption (reflected) collisions at the three impact energies is small but not negligible at the higher energy considered in the trajectory calculations, about P(r) = 0.2 at E(kin) = 0.8 eV. The Calculations give evidence of a complex multiphorion excitation-deexcitation mechanism underlying tile dynamics of stable adsorption and inelastic reflection collisions. (literal)
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