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http://hdl.handle.net/2445/163724
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DC Field | Value | Language |
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dc.contributor.author | Arasa Cid, Carina | - |
dc.contributor.author | Morón Tejero, Víctor | - |
dc.contributor.author | Busnengo, H. F. | - |
dc.contributor.author | Sayós Ortega, Ramón | - |
dc.date.accessioned | 2020-06-02T11:35:59Z | - |
dc.date.available | 2020-06-02T11:35:59Z | - |
dc.date.issued | 2009-07-15 | - |
dc.identifier.issn | 0039-6028 | - |
dc.identifier.uri | http://hdl.handle.net/2445/163724 | - |
dc.description.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. | - |
dc.format.extent | 10 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | Elsevier B.V. | - |
dc.relation.isformatof | Versió postprint del document publicat a: https://doi.org/10.1016/j.susc.2009.07.013 | - |
dc.relation.ispartof | Surface Science, 2009, vol. 603, num. 17, p. 2742-2751 | - |
dc.relation.uri | https://doi.org/10.1016/j.susc.2009.07.013 | - |
dc.rights | (c) Elsevier B.V., 2009 | - |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Teoria del funcional de densitat | - |
dc.subject.classification | Dinàmica molecular | - |
dc.subject.classification | Química quàntica | - |
dc.subject.other | Density functionals | - |
dc.subject.other | Molecular dynamics | - |
dc.subject.other | Quantum chemistry | - |
dc.title | Eley-Rideal reaction dynamics between O atoms on β-cristobalite (100) surface: a new interpolated potential energy surface and classical trajectory study | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 571573 | - |
dc.date.updated | 2020-06-02T11:35:59Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
File | Description | Size | Format | |
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571573.pdf | 2.6 MB | Adobe PDF | View/Open |
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