http://www.cnr.it/ontology/cnr/individuo/prodotto/ID52267
Short Hydrogen Bonds at the Water/TiO2 (Anatase) Interface (Articolo in rivista)
- Type
- Label
- Short Hydrogen Bonds at the Water/TiO2 (Anatase) Interface (Articolo in rivista) (literal)
- Anno
- 2008-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1021/jp8031176 (literal)
- Alternative label
Mattioli G. (1,2); Filippone F. (2), Caminiti R. (1), Amore Bonapasta A. (2) (2008)
Short Hydrogen Bonds at the Water/TiO2 (Anatase) Interface
in Journal of physical chemistry. C
(literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Mattioli G. (1,2); Filippone F. (2), Caminiti R. (1), Amore Bonapasta A. (2) (literal)
- Pagina inizio
- Pagina fine
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- Rivista
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#note
- DOI: 10.1021/jp8031176 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
- Note
- ISI Web of Science (WOS) (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- 1) Department of Chemistry, UniVersita` di Roma \"La Sapienza\", P.le A. Moro 2, 00185 Roma, Italy;
2) Istituto di Struttura della Materia (ISM) del Consiglio Nazionale delle Ricerche, Via Salaria Km 29.5,
CP 10, 00016 Monterotondo Stazione, Italy; (literal)
- Titolo
- Short Hydrogen Bonds at the Water/TiO2 (Anatase) Interface (literal)
- Abstract
- The nature of peculiar, short H bonds formed by water molecules in contact with the (101) anatase surface
and their effects on the structural and vibrational properties of the first water layers adsorbed on the same
surface have been investigated by performing density functional theory (DFT) total energy calculations and
ab initio molecular dynamics (AIMD) simulations at different temperatures. Present results show that these
short H bonds originate from a water/anatase interface effect related to an electronic charge transfer from
surface Ti atoms to surface O atoms, mediated by water molecules. Further, AIMD simulations performed at
low temperature indicate that such short H bonds are at the ground of both the atomic arrangements of the
water layers and the peculiar features appearing in the corresponding vibrational spectra. The same interface
effect significantly influences also the atomic arrangements and the vibrational properties of intermediates of
the O2 photoreduction reaction, which turn out to be involved in similar charge transfer processes as well as
in the formation of short H bonds. AIMD simulations show that these short H bonds are still present at room
temperature and give estimates of the vibrational frequencies of the same intermediates, which are in a quite
good agreement with the experimental findings. Such an agreement supports the unifying theoretical picture
proposed here for water molecules and O2 photoreduction intermediates in contact with the anatase surface. (literal)
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- Autore CNR
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