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2012-05-22

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Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/163105

Quasiclassical trajectory dynamics study of atomic oxygen collisions on an O-preadsorbed graphite (0001) surface with a new analytical potential energy surface

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https://doi.org/10.1021/jp300904p

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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.

Matèries

Energia, Carboni, Molècules, Col·lisions (Física)

Matèries (anglès)

Energy, Carbon, Molecules, Collisions (Physics)

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

Citació

MORÓN TEJERO, Víctor, et al. Quasiclassical trajectory dynamics study of atomic oxygen collisions on an O-preadsorbed graphite (0001) surface with a new analytical potential energy surface. Journal of Physical Chemistry C. 2012. Vol. 116, num. 24, pags. 13092-13103. ISSN 1932-7447. [consulted: 2 of July of 2026]. Available at: https://hdl.handle.net/2445/163105

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