Nanotech 2007 Vol. 2
Nanotech 2007 Vol. 2
Technical Proceedings of the 2007 NSTI Nanotechnology Conference and Trade Show, Volume 2

Enviroment, Health and Society Chapter 7

Theoretical Study of the Reaction between OH Radicals and Formaldehyde adsorbed on Small Silica Clusters

Authors: C. Iuga and A. Vivier-Bunge

Affilation: Universidad Autónoma Metropolitana, Mexico

Pages: 602 - 607

Keywords: aerosols, atmosphere, mineral dust, silicates, cluster models, phyllosilicates, OH radical, radical reactions, reaction mechanism, reactive site, siloxane bridge, formaldehyde

Abstract:
Heterogeneous reactions of atmospheric gases on aerosol particles may play an important role in atmospheric chemistry. However, the kinetics and mechanisms of adsorption and reaction of atmospheric gases on aerosol surfaces are not well understood. Clay particles are present in mineral dust in atmospheric aerosols, and radical reactions are thought to be heterogeneously catalyzed on them. In this work, quantum chemical methods are used to study the reaction of OH radicals with formaldehyde adsorbed on small (SiO4)n cluster models. We show that surface adsorbed formaldehyde can react in the presence of gas phase OH radicals to yield surface-bound formyl radicals and water. With the models employed, the reaction appears to be more favored on the silicate surfaces than in the gas phase. The effect of the model surface on the reaction mechanism is analyzed.

Theoretical Study of the Reaction between OH Radicals and Formaldehyde adsorbed on Small Silica Clusters

ISBN: 1-4200-6183-6
Pages: 838
Hardcopy: $139.95