Oxygen adsorption on ß-quartz model surfaces: some insights from density functional theory calculations and semiclassical time-dependent dynamics.
J Phys Chem A
; 116(9): 1975-83, 2012 Mar 08.
Article
en En
| MEDLINE
| ID: mdl-22295901
The O/ß-quartz interaction is described by combining our time-dependent semiclassical approach to atom-molecule/surface scattering with first-principles electronic structure calculations at the DFT (PBE0) level of accuracy. In particular, the O, O(2) 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 ß-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 T(S) = 1000 K. The different catalytic response of ß-quartz and ß-cristobobalite to the atomic oxygen flux is also discussed and highlighted.
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Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
J Phys Chem A
Asunto de la revista:
QUIMICA
Año:
2012
Tipo del documento:
Article
País de afiliación:
Italia
Pais de publicación:
Estados Unidos