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http://hdl.handle.net/2445/163515
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DC Field | Value | Language |
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dc.contributor.author | Gamallo Belmonte, Pablo | - |
dc.contributor.author | Rutigliano, Maria | - |
dc.contributor.author | Orlandini, S. | - |
dc.contributor.author | Cacciatore, M. | - |
dc.contributor.author | Sayós Ortega, Ramón | - |
dc.date.accessioned | 2020-06-02T07:23:37Z | - |
dc.date.available | 2020-06-02T07:23:37Z | - |
dc.date.issued | 2012-11-27 | - |
dc.identifier.issn | 0094-243X | - |
dc.identifier.uri | http://hdl.handle.net/2445/163515 | - |
dc.description.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. | - |
dc.format.extent | 8 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | American Institute of Physics (AIP) | - |
dc.relation.isformatof | Reproducció del document publicat a: https://doi.org/10.1063/1.4769668 | - |
dc.relation.ispartof | AIP Conference Proceedings, 2012, vol. 1501, p. 1129-1136 | - |
dc.relation.uri | https://doi.org/10.1063/1.4769668 | - |
dc.rights | (c) Gamallo Belmonte, Pablo et al., 2012 | - |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Teoria del funcional de densitat | - |
dc.subject.classification | Entalpia | - |
dc.subject.classification | Dinàmica molecular | - |
dc.subject.classification | Química física | - |
dc.subject.other | Density functionals | - |
dc.subject.other | Enthalpy | - |
dc.subject.other | Molecular dynamics | - |
dc.subject.other | Physical and theoretical chemistry | - |
dc.title | Molecular dynamics study of hydrogen atom recombination over silica, based on a new analytical DFT potential energy surface | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/publishedVersion | - |
dc.identifier.idgrec | 616092 | - |
dc.date.updated | 2020-06-02T07:23:38Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
File | Description | Size | Format | |
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616092.pdf | 1.12 MB | Adobe PDF | View/Open |
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