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Title: | Molecular dynamics study of hydrogen atom recombination over silica, based on a new analytical DFT potential energy surface |
Author: | Gamallo Belmonte, Pablo Rutigliano, Maria Orlandini, S. Cacciatore, M. Sayós Ortega, Ramón |
Keywords: | Teoria del funcional de densitat Entalpia Dinàmica molecular Química física Density functionals Enthalpy Molecular dynamics Physical and theoretical chemistry |
Issue Date: | 27-Nov-2012 |
Publisher: | American Institute of Physics (AIP) |
Abstract: | A new analytical potential energy surface (PES) based on new density functional theory data is constructed for the interaction of atomic hydrogen with both a clean and an H-preadsorbed -cristobalite (001) surface. For the atomic interaction, six adsorption sites have been considered, the Si site (T1') being the most stable one. The PES was developed as a sum of pairwise atom-atom interactions between the gas-phase hydrogen atoms and the Si and O atoms of the -cristobalite surface. A preliminary molecular dynamics semiclassical study of the different heterogeneous processes (e.g., H2 formation via Eley-Rideal reaction, H adsorption) that occur when H collides with an H-preadsorbed beta-cristobalite (001) surface was carried out. The calculations were performed for collisional energy in the range (0.06 ≤ Ekin ≤ 3.0 eV), normal incidence and a surface temperature Tsurf = 1000 K. The recombination probability reaches its maximum value of approximately 0.1 for collisional energies in the range 0.3 ≤ Ekin ≤ 0.8 eV. The H2 molecules are formed in medium-lying vibrational levels, while the energy exchanged with the surface in the recombination process is very low. |
Note: | Reproducció del document publicat a: https://doi.org/10.1063/1.4769668 |
It is part of: | AIP Conference Proceedings, 2012, vol. 1501, p. 1129-1136 |
URI: | http://hdl.handle.net/2445/163515 |
Related resource: | https://doi.org/10.1063/1.4769668 |
ISSN: | 0094-243X |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
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616092.pdf | 1.12 MB | Adobe PDF | View/Open |
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