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http://hdl.handle.net/2445/163687
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DC Field | Value | Language |
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dc.contributor.author | Gamallo Belmonte, Pablo | - |
dc.contributor.author | Sayós Ortega, Ramón | - |
dc.date.accessioned | 2020-06-02T08:45:49Z | - |
dc.date.available | 2020-06-02T08:45:49Z | - |
dc.date.issued | 2013-03-11 | - |
dc.identifier.issn | 1932-7447 | - |
dc.identifier.uri | http://hdl.handle.net/2445/163687 | - |
dc.description.abstract | The interaction of atomic and molecular oxygen along with the atomic recombination on thin ZrB2(0001) Zr- and B-terminated surfaces were studied using density functional theory (GGA/PBE) calculations. The adsorption of atomic oxygen is predominantly produced on threefold hollow sites for the Zr-finished surface and on B-B bridge sites for the B-finished surface. The experimental specular HREELS loss peaks and their shifts at high O exposures can be satisfactory explained by the present calculations. The interaction of O2 over both terminated surfaces produces mainly its dissociation through non-activated processes. This fact is in agreement with the observed open dissociation at room temperature. The atomic oxygen recombination over both ZrB2 surfaces shows that the Eley-Rideal reaction will be much more important than the Langmuir-Hinshelwood reaction at all temperatures and even more accessible in the case of the B-finished surface. | - |
dc.format.extent | 29 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | American Chemical Society | - |
dc.relation.isformatof | Versió postprint del document publicat a: https://doi.org/10.1021/jp4002675 | - |
dc.relation.ispartof | Journal of Physical Chemistry C, 2013, vol. 117, num. 11, p. 5831-5839 | - |
dc.relation.uri | https://doi.org/10.1021/jp4002675 | - |
dc.rights | (c) American Chemical Society , 2013 | - |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Dissociació (Química) | - |
dc.subject.classification | Oxigen | - |
dc.subject.classification | Zirconi | - |
dc.subject.classification | Teoria del funcional de densitat | - |
dc.subject.other | Dissociation | - |
dc.subject.other | Oxygen | - |
dc.subject.other | Zirconium | - |
dc.subject.other | Density functionals | - |
dc.title | Elementary reaction processes involving atomic and molecular oxygen on ZrB2 (0001)surface | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 621380 | - |
dc.date.updated | 2020-06-02T08:45:50Z | - |
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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621380.pdf | 3.68 MB | Adobe PDF | View/Open |
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