2026-04-17T04:07:40Zhttps://recercat.cat/oai/request

oai:recercat.cat:2445/1636602025-12-04T20:59:05Zcom_2072_1057col_2072_478796col_2072_478917

00925njm 22002777a 4500 dc Gamallo Belmonte, Pablo author Prats Garcia, Hèctor author Sayós Ortega, Ramón author 2020-06-02T07:52:23Z 2020-06-02T07:52:23Z 2014-03-16 2020-06-02T07:52:24Z 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. Dinàmica molecular Entalpia Teoria del funcional de densitat Molecular dynamics Enthalpy Density functionals ReaxFF molecular dynamics simulations of CO collisions on an O-preadsorbed silica surface