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http://hdl.handle.net/2445/163724
Title: | Eley-Rideal reaction dynamics between O atoms on β-cristobalite (100) surface: a new interpolated potential energy surface and classical trajectory study |
Author: | Arasa Cid, Carina Morón Tejero, Víctor Busnengo, H. F. Sayós Ortega, Ramón |
Keywords: | Teoria del funcional de densitat Dinàmica molecular Química quàntica Density functionals Molecular dynamics Quantum chemistry |
Issue Date: | 15-Jul-2009 |
Publisher: | Elsevier B.V. |
Abstract: | We present a theoretical study of the collisions of atomic oxygen with O-precovered b-cristobalite (100) surface. We have constructed a multidimensional potential energy surface for the O2/b-cristobalite (100) system based mainly on a dense grid of density functional theory points by using the interpolation corrugation reducing procedure. Classical trajectories have been computed for quasithermal (100-1500 K) and state-specific (e.g., collision energies between 0.01-4 eV) conditions of reactants for different O incident angles. Atomic sticking and O2(adsorbed) formation are the main processes, although atomic reflection and Eley-Rideal (ER) reaction (i.e., O2 gas) are also significant, depending their reaction probabilities on the O incident angle. ER reaction is enhanced by temperature increase, with an activation energy derived from the atomic recombination coefficient (gamma_O(0,T)) equal to 0.24±0.02 eV within the 500-1500 K range, in close agreement with experimental data. Calculated gamma_O(0,T) values compare quite well with available experimental gamma_O(T) although a more accurate calculation is proposed. Chemical energy accommodation coefficient beta_O(T) is also discussed as a function of ER and other competitive contributions. |
Note: | Versió postprint del document publicat a: https://doi.org/10.1016/j.susc.2009.07.013 |
It is part of: | Surface Science, 2009, vol. 603, num. 17, p. 2742-2751 |
URI: | http://hdl.handle.net/2445/163724 |
Related resource: | https://doi.org/10.1016/j.susc.2009.07.013 |
ISSN: | 0039-6028 |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
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571573.pdf | 2.6 MB | Adobe PDF | View/Open |
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