First Principles Study of Hydrated/Hydroxylated TiO2 Nanolayers: From Isolated Sheets to Stacks and Tubes (Articolo in rivista)

Type
Label
  • First Principles Study of Hydrated/Hydroxylated TiO2 Nanolayers: From Isolated Sheets to Stacks and Tubes (Articolo in rivista) (literal)
Anno
  • 2009-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/nn800608n (literal)
Alternative label
  • M. Casarin; A. Vittadini; A. Selloni (2009)
    First Principles Study of Hydrated/Hydroxylated TiO2 Nanolayers: From Isolated Sheets to Stacks and Tubes
    in ACS nano; ACS, American chemical society, Washington, DC (Stati Uniti d'America)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • M. Casarin; A. Vittadini; A. Selloni (literal)
Pagina inizio
  • 317 (literal)
Pagina fine
  • 324 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 3 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 2 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • 1,2 : Univ Padua, Dipartimento Sci Chim, ISTM, CNR, I-35131 Padua, Italy / 1,2 : Univ Padua, Dipartimento Sci Chim, CR INSTM Village, I-35131 Padua, Italy / 3 : Princeton Univ, Dept Chem, Princeton, NJ 08540 USA. (literal)
Titolo
  • First Principles Study of Hydrated/Hydroxylated TiO2 Nanolayers: From Isolated Sheets to Stacks and Tubes (literal)
Abstract
  • Periodic density functional calculations are carried out to investigate the structure and the stability of hydrated/hydroxylated TiO2 layered compounds, nanosheets, and nanotubes. Due to a very efficient interlayer hydrogen bonding, the ABA-stacked \"step 3\" H2Ti3O7 compound is found to be the most stable bulk phase, in agreement with the experiment. For single sheets in a water-rich environment other forms are instead favored, all close in energy, namely, \"step 2\" titanates, hydroxylized-anatase-like layers, and lepidocrocite-TiO2. Finally, it is shown that a lepidocrocite-TiO2 sheet, when hydroxylated only on one side, spontaneously forms a scroll-like nanotube. The nanotube diameter estimated from our models perfectly matches the similar to 3 nm value observed for (literal)
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