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http://hdl.handle.net/2445/163687
Title: | Elementary reaction processes involving atomic and molecular oxygen on ZrB2 (0001)surface |
Author: | Gamallo Belmonte, Pablo Sayós Ortega, Ramón |
Keywords: | Dissociació (Química) Oxigen Zirconi Teoria del funcional de densitat Dissociation Oxygen Zirconium Density functionals |
Issue Date: | 11-Mar-2013 |
Publisher: | American Chemical Society |
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. |
Note: | Versió postprint del document publicat a: https://doi.org/10.1021/jp4002675 |
It is part of: | Journal of Physical Chemistry C, 2013, vol. 117, num. 11, p. 5831-5839 |
URI: | http://hdl.handle.net/2445/163687 |
Related resource: | https://doi.org/10.1021/jp4002675 |
ISSN: | 1932-7447 |
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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