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Title: | Quasiclassical trajectory dynamics study of atomic oxygen collisions on an O-preadsorbed graphite (0001) surface with a new analytical potential energy surface |
Author: | Morón Tejero, Víctor Martin-Gondre, Ludovic Gamallo Belmonte, Pablo Sayós Ortega, Ramón |
Keywords: | Energia Carboni Molècules Col·lisions (Física) Energy Carbon Molecules Collisions (Physics) |
Issue Date: | 22-May-2012 |
Publisher: | American Chemical Society |
Abstract: | A new flexible periodic LEPS potential energy surface (FPLEPS) based on density functional theory data is constructed for the interaction of atomic oxygen with an O-preadsorbed graphite (0001) surface over a C-C bridge. New ingredients were added to the usual expression of the FPLEPS in order to take into account the entrance barriers, molecular orientation and morphology of the surface. A total of 563 DFT points were used to fit the Eley-Rideal (ER) reaction channel, achieving a root-mean-square deviation of 0.120 eV for energies lower than 1 eV over reactants. A quasiclassical trajectory (QCT) dynamics study has been performed at several initial conditions: collision energies (0.01 ≤ Ecol ≤ 2.0 eV), incident angles (0, 45) and surface temperatures (100 ≤ Tsurf ≤ 900 K). Also quasithermal and hyperthermal ( = 5.2 eV) conditions were considered. Eley-Rideal reaction and O reflection were the main processes, remaining the formed O2 molecules translationally and internally excited via the ER process. The calculated polar scattering angle distribution of hyperthermal atomic oxygen colliding onto a clean graphite surface matches better the experimental one for O/O2 mixtures impinging on HOPG than those obtained for O colliding onto an O-preadsorbed surface. |
Note: | Versió postprint del document publicat a: https://doi.org/10.1021/jp300904p |
It is part of: | Journal of Physical Chemistry C, 2012, vol. 116, num. 24, p. 13092-13103 |
URI: | http://hdl.handle.net/2445/163105 |
Related resource: | https://doi.org/10.1021/jp300904p |
ISSN: | 1932-7447 |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
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615511.pdf | 5.44 MB | Adobe PDF | View/Open |
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