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Title: Recombination and chemical energy accommodation coefficients from chemical dynamics simulations: O/O2 mixtures reacting over a β-cristobalite (001) surface
Author: Morón Tejero, Víctor
Gamallo Belmonte, Pablo
Martin-Gondre, Ludovic
Crespos, Cédric
Larregaray, Pascal
Sayós Ortega, Ramón
Keywords: Entalpia
Cinètica química
Dinàmica molecular
Chemical kinetics
Molecular dynamics
Issue Date: 22-Sep-2011
Publisher: Royal Society of Chemistry
Abstract: A microkinetic model is developed to study the reactivity of an O/O2 gas mixture over a -cristobalite (001) surface. The thermal rate constants for the relevant elementary processes are either inferred from quasiclassical trajectory calculations or using some statistical approaches, resting on a recently developed interpolated multidimensional potential energy surface based on density functional theory. The kinetic model predicts a large molecular coverage at temperatures lower than 1000 K, in contrary to a large atomic coverage at higher temperatures. The computed atomic oxygen recombination coefficient, mainly involving atomic adsorption and Eley-Rideal recombination, is small and increases with temperature in the 700-1700 K range (0.01 < gamma_O < 0.02) in good agreement with experiments. In the same temperature range, the estimated chemical energy accommodation coefficient, the main contribution to which is the atomic adsorption process is almost constant and differs from unity (0.75 < beta_O < 0.80).
Note: Versió postprint del document publicat a:
It is part of: Physical Chemistry Chemical Physics, 2011, vol. 13, num. 39, p. 17494-17504
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ISSN: 1463-9076
Appears in Collections:Publicacions de projectes de recerca finançats per la UE
Articles publicats en revistes (Ciència dels Materials i Química Física)

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