Abstract

The O/beta-quartz interaction is described by combining our timedependentsemiclassical approach to atom-molecule/surface scattering with firstprincipleselectronic structure calculations at the DFT (PBE0) level of accuracy. Inparticular, the O, O2 interaction potentials with an on-top Si atom and its nearest O atomboth localized over three different silica clusters have been calculated as a function of theoxygen-silica approaching distance. The calculated DFT potential energy surface hasbeen used in semiclassical trajectory calculations to investigate the sticking and inelasticreflection 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 accuratesticking probabilities are calculated at five impact energies in the range [0.05-0.8] eV andTS = 1000 K. The different catalytic response of beta-quartz and beta-cristobobalite to theatomic oxygen flux is also discussed and highlighted.

Autore Pugliese

• Rutigliano Maria

Tutti gli autori

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

Titolo volume/Rivista

The journal of physical chemistry. A

Anno di pubblicazione

2012

ISSN

1089-5639

ISBN

Non Disponibile

Numero di citazioni Wos

Nessuna citazione

Ultimo Aggiornamento Citazioni

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Numero di citazioni Scopus

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Ultimo Aggiornamento Citazioni

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Settori ERC

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Codici ASJC

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