A theoretical study of the interaction of CO2 with hydroxylated alpha-alumina (Articolo in rivista)

Type
Label
  • A theoretical study of the interaction of CO2 with hydroxylated alpha-alumina (Articolo in rivista) (literal)
Anno
  • 2004-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1016/j.susc.2004.06.027 (literal)
Alternative label
  • Casarin M., Falcomer D., Vittadini A. (2004)
    A theoretical study of the interaction of CO2 with hydroxylated alpha-alumina
    in Surface science
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Casarin M., Falcomer D., Vittadini A. (literal)
Pagina inizio
  • 890 (literal)
Pagina fine
  • 894 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 566 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • [Casarin, Maurizio; Falcomer, Daniel] Univ Padua, Dipartimento Chim Inorgan Metallorgan & Anali, I-35131 Padua, Italy; [Vittadini, Andrea] ISTM CNR, Sez Padova, I-35131 Padua, Italy (literal)
Titolo
  • A theoretical study of the interaction of CO2 with hydroxylated alpha-alumina (literal)
Abstract
  • Density functional molecular cluster calculations have been used to investigate the reaction of carbon dioxide (CO2) with hydroxylated alpha-alumina. The substrate has been modeled by considering the alpha-Al2O3(0001) surface, and the formation of bidentate chelating carbonate (BCC) and monodentate hydrogencarbonate (MHC) species has been considered. Adsorbate geometries, chemisorption enthalpies, and adsorbate vibrational parameters are computed and discussed. In agreement with experimental evidences [M. Casarin, D. Falcomer, A. Glisenti, A. Vittadini, Inorg. Chem. 42 (2003) 436], the most stable product is found to be a BCC surface complex. (literal)
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