Please use this identifier to cite or link to this item:
Title: ReaxFF molecular dynamics simulations of CO collisions on an O-preadsorbed silica surface
Author: Gamallo Belmonte, Pablo
Prats Garcia, Hèctor
Sayós Ortega, Ramón
Keywords: Dinàmica molecular
Teoria del funcional de densitat
Molecular dynamics
Density functionals
Issue Date: 16-Mar-2014
Publisher: Springer Verlag
Abstract: 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.
Note: Versió postprint del document publicat a:
It is part of: Journal of Molecular Modeling, 2014, vol. 20, num. 4, p. 2160-1-2160-11
Related resource:
ISSN: 1610-2940
Appears in Collections:Publicacions de projectes de recerca finançats per la UE
Articles publicats en revistes (Ciència dels Materials i Química Física)

Files in This Item:
File Description SizeFormat 
634907.pdf2.19 MBAdobe PDFView/Open

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.