Adsorption of small molecules at the cobalt-doped SrTiO3(001) surface: A first-principles investigation (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• Adsorption of small molecules at the cobalt-doped SrTiO3(001) surface: A first-principles investigation (Articolo in rivista) (literal)

Anno

• 2015-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1016/j.susc.2014.11.025 (literal)

Alternative label

• Carlotto S.; Natile M.M.; Glisenti A.; Vittadini A. (2015)
  Adsorption of small molecules at the cobalt-doped SrTiO3(001) surface: A first-principles investigation
  in Surface science
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Carlotto S.; Natile M.M.; Glisenti A.; Vittadini A. (literal)

Pagina inizio

• 68 (literal)

Pagina fine

• 76 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url

• http://www.sciencedirect.com/science/article/pii/S0039602814003719 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 633 (literal)

Rivista

• Surface science (Rivista)

Note

• ISI Web of Science (WOS) (literal)
• Scopu (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• 1-4 : Dipartimento di Scienze Chimiche, Università degli Studi di Padova, Via F. Marzolo 1Padova, Italy / 2,4 : CNR-IENI, Via F. Marzolo 1Padova, Italy (literal)

Titolo

• Adsorption of small molecules at the cobalt-doped SrTiO3(001) surface: A first-principles investigation (literal)

Abstract

• The cobalt-doped SrTiO3 (001) surface and its interaction with small molecules (CO, NO and O2) is investigated by DFT and DFT + U calculations. Structural, electronic, and chemical changes induced by the presence of the cobalt impurity are studied. Similar to what is found for the bulk SrTiO3, cobalt impurities promote the formation of oxygen vacancies and tend to cluster with them. The presence of impurities has a strong influence on adsorption and in particular it gives rise i) to an enhancement of the adsorption energies and ii) to an inversion of the ? electron flux from a surface -> molecule to a molecule -> surface donation. Furthermore, the examined molecular probes have different affinities with surface defects/impurities: whereas the vacancy site is favored for O2and CO, NO is preferentially adsorbed at the Co impurity site. The obtained results provide the basis for further studies of the catalytic properties of Co-doped SrTiO3. (literal)

Prodotto di

• Progettazione molecolare di nanosistemi organizzati (PM.P05.007.003) (Modulo)
• Institute of Condensed Matter Chemistry and Energy Technologies (ICMATE) (Istituto)

Autore CNR

• MARTA MARIA NATILE (Persona)
• ANDREA VITTADINI (Unità di personale interno)

Insieme di parole chiave

• Keywords of "Adsorption of small molecules at the cobalt-doped SrTiO3(001) surface: A first-principles investigation" (Insieme di parole chiave)

Incoming links:

Autore CNR di

• ANDREA VITTADINI (Unità di personale interno)
• MARTA MARIA NATILE (Persona)

Prodotto

• Institute of Condensed Matter Chemistry and Energy Technologies (ICMATE) (Istituto)
• Progettazione molecolare di nanosistemi organizzati (PM.P05.007.003) (Modulo)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Surface science (Rivista)

Insieme di parole chiave di

• Keywords of "Adsorption of small molecules at the cobalt-doped SrTiO3(001) surface: A first-principles investigation" (Insieme di parole chiave)