Dijous 11 de juny, el Dipòsit Digital no estarà operatiu de 15:00 a 17:00 h per tasques de manteniment. Disculpeu les molèsties.
El jueves 11 de Junio, el Dipòsit Digital no estará operativo de 15:00 a 17:00 h debido a tareas de mantenimiento. Disculpen las molestias.
Thursday, Jun 11th, the Digital Repository will be unavailable due to a system update.

Files

571573.pdf (2.54 MB)

Document type

Article

Version

Accepted version

Publication date

2009-07-15

All rights reserved

Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/163724

Eley-Rideal reaction dynamics between O atoms on β-cristobalite (100) surface: a new interpolated potential energy surface and classical trajectory study

Journal Title

Authors

Director/Tutor

Journal ISSN

Volume Title

Related resource

https://doi.org/10.1016/j.susc.2009.07.013

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.

Subject

Teoria del funcional de densitat, Dinàmica molecular, Química quàntica

Subject (English)

Density functionals, Molecular dynamics, Quantum chemistry

Citation

Collections

Articles publicats en revistes (Ciència dels Materials i Química Física)

Citation

ARASA CID, Carina, et al. Eley-Rideal reaction dynamics between O atoms on β-cristobalite (100) surface: a new interpolated potential energy surface and classical trajectory study. Surface Science. 2009. Vol. 603, num. 17, pags. 2742-2751. ISSN 0039-6028. [consulted: 12 of June of 2026]. Available at: https://hdl.handle.net/2445/163724

Export metadata

JSON - METS

Share record