Dijous 11 de juny, el Dipòsit Digital no estarà operatiu de 15:00 a 17:00 h per tasques de manteniment. Disculpeu les molèsties.
El jueves 11 de Junio, el Dipòsit Digital no estará operativo de 15:00 a 17:00 h debido a tareas de mantenimiento. Disculpen las molestias.
Thursday, Jun 11th, the Digital Repository will be unavailable due to a system update.

Files

615511.pdf (5.31 MB)

Document type

Article

Version

Accepted version

Publication date

2012-05-22

All rights reserved

Please use this identifier to cite or link to this item: 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

Journal Title

Authors

Director/Tutor

Journal ISSN

Volume Title

Related resource

https://doi.org/10.1021/jp300904p

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.

Subject

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

Subject (English)

Energy, Carbon, Molecules, Collisions (Physics)

Citation

Collections

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

Citation

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: 11 of June of 2026]. Available at: https://hdl.handle.net/2445/163105

Export metadata

JSON - METS

Share record