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2014-03-16

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Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/163660

ReaxFF molecular dynamics simulations of CO collisions on an O-preadsorbed silica surface

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Recurs relacionat

https://doi.org/10.1007/s00894-014-2160-5

Resum

A quasiclassical trajectory dynamics study was performed for carbon monoxide collisions over an oxygen preadsorbed beta-cristobalite (001) surface. A reactive molecular force field (ReaxFF) was used to model the potential energy surface. The collisions were performed fixing several initial conditions: CO rovibrational states (v = 0-5 and j = 0, 20, 35), collision energies (0.05 ≤ Ecol ≤ 2.5 eV), incident angles (0°, 45°) and surface temperatures (Tsurf = 300 K, 900 K). The principal elementary processes were the molecular reflection and the non-dissociative molecular adsorption. CO2 molecules were also formed in minor extension via an Eley-Rideal reaction although some of them were finally retained on the surface. The scattered CO molecules tend to be translationally colder and internally hotter (rotationally and vibrationally) than the initial ones. The present study supports that CO + Oad reaction should be less important than O + Oad reaction over silica for similar initial conditions of reactants, in agreement with experimental data.

Matèries

Dinàmica molecular, Entalpia, Teoria del funcional de densitat

Matèries (anglès)

Molecular dynamics, Enthalpy, Density functionals

Citació

Col·leccions

Articles publicats en revistes (Ciència dels Materials i Química Física)
Publicacions de projectes de recerca finançats per la UE

Citació

GAMALLO BELMONTE, Pablo, PRATS GARCIA, Hèctor and SAYÓS ORTEGA, Ramón. ReaxFF molecular dynamics simulations of CO collisions on an O-preadsorbed silica surface. Journal of Molecular Modeling. 2014. Vol. 20, num. 4, pags. 2160-1-2160-11. ISSN 1610-2940. [consulted: 19 of August of 2026]. Available at: https://hdl.handle.net/2445/163660

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