Role of surface peroxo and superoxo species in the low-temperature oxygen buffering of ceria: Density functional theory calculations (Articolo in rivista)

Type

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

Label

• Role of surface peroxo and superoxo species in the low-temperature oxygen buffering of ceria: Density functional theory calculations (Articolo in rivista) (literal)

Anno

• 2007-01-01T00:00:00+01:00 (literal)

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

• 10.1103/PhysRevB.75.081404 (literal)

Alternative label

• Huang M.; Fabris S. (2007)
  Role of surface peroxo and superoxo species in the low-temperature oxygen buffering of ceria: Density functional theory calculations
  in Physical review. B, Condensed matter and materials physics
  (literal)

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

• Huang M.; Fabris S. (literal)

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

• http://prb.aps.org/abstract/PRB/v75/i8/e081404 (literal)

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

• 75 (literal)

Rivista

• Physical review. B, Condensed matter and materials physics (Rivista)

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

• 4 (literal)

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

• 8 (literal)

Note

• ISI Web of Science (WOS) (literal)

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

• SISSA, I-34014 Trieste, Italy; Ist Nazl Fis Nucl, DEMOCRITOS Natl Simulat Ctr, I-34014 Trieste, Italy (literal)

Titolo

• Role of surface peroxo and superoxo species in the low-temperature oxygen buffering of ceria: Density functional theory calculations (literal)

Abstract

• Reversible oxygen release makes ceria (CeO2) among the most efficient oxide supports for low-temperature oxidation reactions. A clear identification of the species responsible for this oxygen buffering is still missing since only indirect information is available. We present a systematic study of O adsorbates on the most stable ceria surfaces based on density functional theory calculations. The results rationalize the experimental findings supporting the interpretation that superoxide species are the key factors in promoting low-temperature oxidation reactions on ceria. The high reactivity of nanocrystalline ceria is explained in terms of the surface selectivity towards superoxide adsorption. (literal)

Prodotto di

• Teoria, simulazione e progetto assistito dal calcolatore di materiali nanostrutturati (MD.P06.025.001) (Modulo)

Autore CNR

• STEFANO FABRIS (Persona)

Insieme di parole chiave

• Parole chiave di "Role of surface peroxo and superoxo species in the low-temperature oxygen buffering of ceria: Density functional theory calculations" (Insieme di parole chiave)

Incoming links:

Autore CNR di

• STEFANO FABRIS (Persona)

Prodotto

• Teoria, simulazione e progetto assistito dal calcolatore di materiali nanostrutturati (MD.P06.025.001) (Modulo)

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

• Physical review. B, Condensed matter and materials physics (Rivista)

Insieme di parole chiave di

• Parole chiave di "Role of surface peroxo and superoxo species in the low-temperature oxygen buffering of ceria: Density functional theory calculations" (Insieme di parole chiave)