Oxygen Adsorption on beta-Quartz Model Surfaces: Some Insights from Density Functional Theory Calculations and Semiclassical Time-Dependent Dynamics (Articolo in rivista)

Type

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

Label

• Oxygen Adsorption on beta-Quartz Model Surfaces: Some Insights from Density Functional Theory Calculations and Semiclassical Time-Dependent Dynamics (Articolo in rivista) (literal)

Anno

• 2012-01-01T00:00:00+01:00 (literal)

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

• 10.1021/jp205517j (literal)

Alternative label

• C.Zazza; M. Rutigliano; N. Sanna; V. Barone; M. Cacciatore (2012)
  Oxygen Adsorption on beta-Quartz Model Surfaces: Some Insights from Density Functional Theory Calculations and Semiclassical Time-Dependent Dynamics
  in The journal of physical chemistry. A; American Chemical Society, Washington (Stati Uniti d'America)
  (literal)

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

• C.Zazza; M. Rutigliano; N. Sanna; V. Barone; M. Cacciatore (literal)

Pagina inizio

• 1975 (literal)

Pagina fine

• 1983 (literal)

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

• 116 (literal)

Rivista

• ?The ?journal of physical chemistry. A (Rivista)

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

• 9 (literal)

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

• 9 (literal)

Note

• ISI Web of Science (WOS) (literal)

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

• CASPUR CNR-IMIP Scuola Normale Superiore (literal)

Titolo

• Oxygen Adsorption on beta-Quartz Model Surfaces: Some Insights from Density Functional Theory Calculations and Semiclassical Time-Dependent Dynamics (literal)

Abstract

• The O/beta-quartz interaction is described by combining our timedependent semiclassical approach to atom-molecule/surface scattering with firstprinciples electronic structure calculations at the DFT (PBE0) level of accuracy. In particular, the O, O2 interaction potentials with an on-top Si atom and its nearest O atom both localized over three different silica clusters have been calculated as a function of the oxygen-silica approaching distance. The calculated DFT potential energy surface has been used in semiclassical trajectory calculations to investigate the sticking and inelastic reflection of oxygen atoms from a model beta-quartz surface. The collisional mechanism, including the role played by the phonon dynamics, is brought to light and accurate sticking probabilities are calculated at five impact energies in the range [0.05-0.8] eV and TS = 1000 K. The different catalytic response of beta-quartz and beta-cristobobalite to the atomic oxygen flux is also discussed and highlighted. (literal)

Editore

• American Chemical Society (Editore)

Prodotto di

• Dinamica dei processi atomici e molecolari (MD.P03.026.001) (Modulo)
• Istituto di Nanotecnologia (NANOTEC) (Istituto)

Autore CNR

• MARIA RUTIGLIANO (Unità di personale interno)
• MARIO ANTONIO CACCIATORE (Unità di personale interno)

Incoming links:

Prodotto

• Istituto di Nanotecnologia (NANOTEC) (Istituto)
• Dinamica dei processi atomici e molecolari (MD.P03.026.001) (Modulo)

Autore CNR di

• MARIA RUTIGLIANO (Unità di personale interno)
• MARIO ANTONIO CACCIATORE (Unità di personale interno)

Editore di

• American Chemical Society (Editore)

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

• ?The ?journal of physical chemistry. A (Rivista)