| DOI | Trouver le DOI : https://doi.org/10.1021/jp021559jS1089-5647(02)01559-6 |
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| Auteur | Rechercher : Alavi, Saman1; Rechercher : Sorescu, D.; Rechercher : Thompson, D. |
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| Affiliation | - Conseil national de recherches Canada. Institut Steacie des sciences moléculaires du CNRC
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| Format | Texte, Article |
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| Résumé | First principles calculations based on density functional theory (DFT) and the pseudopotential method have been used to study the adsorption of HCl on the basal plane of an -Al2O3 crystal. The calculations accurately reproduce the energetic and structural properties of bulk alumina and of the -Al2O3 (0001) surface. A 2 ? 2 supercell slab model was used to study both the molecular and dissociative adsorption of HCl on the -Al2O3 (0001) surface. Our calculations indicate that the dissociative configurations have adsorption energies that are at least 28 kcal/mol greater than the molecular configurations on the surface. Several ionic adsorption configurations have been investigated in which the proton is adsorbed on a nearest neighbor surface O-ion site (1-2 adsorption), or a next nearest neighbor surface O-site (1-4 adsorption). We have found that the highest binding energy corresponds to 1-2 adsorption. Analysis of the surface coverage effects shows that by increasing the coverage of 1-2 adsorbed HCl molecules to a full monolayer, the adsorption energy of each HCl decreases by about 10 kcal/mol as a result of repulsions between neighboring molecules. Implications of HCl binding to particles of -Al2O3 released in the exhaust of the space shuttle booster rockets on the active chlorine-producing reaction in the stratosphere are discussed. |
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| Date de publication | 2003-01-09 |
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| Dans | |
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| Langue | anglais |
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| Publications évaluées par des pairs | Oui |
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| Numéro NPARC | 12339102 |
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| Exporter la notice | Exporter en format RIS |
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| Signaler une correction | Signaler une correction (s'ouvre dans un nouvel onglet) |
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| Identificateur de l’enregistrement | fbf116fc-f732-4fbe-8853-c77921edc15d |
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| Enregistrement créé | 2009-09-11 |
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| Enregistrement modifié | 2020-04-02 |
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