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Oxygen Adsorption on β-Quartz Model Surfaces: Some Insights from Density Functional Theory Calculations and Semiclassical Time-Dependent Dynamics.
MedLine Citation:
PMID:  22295901     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
The O/β-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<sub>2</sub> 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 β-quartz surface. The collisional mechanism, including the role played by the phonon dynamics, is brought to light and accurate sticking probabilities are calculated at three impact energies, E<sub>kin</sub>=0.2eV, 0.5eV and 0.8 eV and T<sub>S</sub>=1000K. The different catalytic response of β-quatz and β-cristobobalite to the atomic oxygen flux is also discussed and highlighted.
Authors:
Costantino Zazza; Maria Rutigliano; Nico Sanna; Vincenzo Barone; Mario Antonio Cacciatore
Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-2-1
Journal Detail:
Title:  The journal of physical chemistry. A     Volume:  -     ISSN:  1520-5215     ISO Abbreviation:  -     Publication Date:  2012 Feb 
Date Detail:
Created Date:  2012-2-2     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9890903     Medline TA:  J Phys Chem A     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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