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Oxygen Adsorption on β-Quartz Model Surfaces: Some Insights from Density Functional Theory Calculations and Semiclassical Time-Dependent Dynamics

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    Oxygen Adsorption on β-Quartz Model Surfaces: Some Insights from Density Functional Theory Calculations and Semiclassical Time-Dependent Dynamics
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    † CASPUR Consorzio Interuniversitario Applicazioni Supercalcolo per Università e Ricerca, Via dei Tizii 6b, 00185 Roma, Italy
    ‡ CNR-IMIP, Istituto di Metodologie Inorganiche e dei Plasmi, Via Amendola 122/D, 70126 Bari, Italy
    § Scuola Normale Superiore di Pisa, Piazza dei Cavalieri 7, 56126 Pisa, Italy
    *E-mail: [email protected]
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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2012, 116, 9, 1975–1983
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    https://doi.org/10.1021/jp205517j
    Published February 1, 2012
    Copyright © 2012 American Chemical Society
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    Abstract

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    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, 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 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 five impact energies in the range [0.05–0.8] eV and TS = 1000 K. The different catalytic response of β-quartz and β-cristobobalite to the atomic oxygen flux is also discussed and highlighted.

    Copyright © 2012 American Chemical Society

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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2012, 116, 9, 1975–1983
    Click to copy citationCitation copied!
    https://doi.org/10.1021/jp205517j
    Published February 1, 2012
    Copyright © 2012 American Chemical Society
    Request reuse permissions

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