English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/18855
Compartir / Impacto:
Estadísticas
Add this article to your Mendeley library MendeleyBASE
Citado 0 veces en Web of Knowledge®  |  Ver citas en Google académico
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Título

Quantum chemistry and computational kinetics of the reaction between OH radicals and formaldehyde adsorbed on small silica aerosol models

AutorIuga, Cristina; Vivier-Bunge, Annik; Hernández-Laguna, Alfonso; Sainz-Díaz, C. Ignacio
Fecha de publicación29-feb-2008
EditorAmerican Chemical Society
CitaciónJournal of Physical Chemistry C 112(12): 4590-4600 (2008)
ResumenHeterogeneous reactions of atmospheric volatile organic compounds (VOCs) on aerosol particles may play an important role in atmospheric chemistry. Clay particles are present in mineral dust in atmospheric aerosols, and radical reactions are thought to be heterogeneously catalyzed on them. However, the kinetics and mechanisms of adsorption and reaction of atmospheric VOCs on aerosol surfaces are not well understood. In this work, quantum chemical methods are used to study the reaction of OH radicals with formaldehyde adsorbed on small (SiO4)n cluster models, with n = 1 to 6. We show that surface adsorbed formaldehyde can react in the presence of gas-phase OH radicals to yield surface-bound formyl radicals and water. Significant exothermic adsorption energies are found, supporting the notion that silicate surfaces are good quenchers of VOCs. With the models employed, the reaction appears to be less favored on the silicate surfaces than in the gas phase. The effect of the model surface on the reaction mechanism is analyzed.
Descripción11 pages, 4 tables, 16 figures.
Versión del editorhttp://dx.doi.org/10.1021/jp077557m
URIhttp://hdl.handle.net/10261/18855
DOI10.1021/jp077557m
ISSN1932-7447
Aparece en las colecciones: (EEZ) Artículos
(IACT) Artículos
Ficheros en este ítem:
No hay ficheros asociados a este ítem.
Mostrar el registro completo
 



NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.