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

, ,
,

Keywords: , , , , , , , , , , ,

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.

PDF of paper:


Journal: TechConnect Briefs
Volume: 2, Technical Proceedings of the 2007 NSTI Nanotechnology Conference and Trade Show, Volume 2
Published: May 20, 2007
Pages: 602 - 607
Industry sectors: Medical & Biotech | Personal & Home Care, Food & Agriculture
Topics: Environmental Health & Safety of Nanomaterials
ISBN: 1-4200-6183-6