Amb motiu del tancament d'estiu, la validació de documents es reprendrà a partir del 28 d'agost de 2026. Disculpeu les molèsties.
Con motivo del cierre de verano, la validación de documentos se reanudará a partir del 28 de agosto de 2026. Disculpad las molestias
Due to the summer closure, document validation will resume starting August 28, 2026. We apologize for any inconvenience.

Fitxers

615511.pdf (5.31 MB)

Tipus de document

Article

Versió

Versió acceptada

Data de publicació

2012-05-22

Tots els drets reservats

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

Títol de la revista

Autors

Director/Tutor

ISSN de la revista

Títol del volum

Recurs relacionat

https://doi.org/10.1021/jp300904p

Resum

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)

Citació

Col·leccions

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

Exportar metadades

JSON - METS

Compartir registre