EXPLORING THE REACTIVITY OF HYDRATED OXIDE SURFACES TOWARDS PB(II)

 

Sara E. Mason and Anne M. Chaka

 

Optical Technology Division (844)

Building 223 Room 167

Mail Stop 8553

phone: 301-975-4798

fax: 301-975-6991

 

sara.mason@nist.gov

 

Geochemical reactions occurring at the interface between oxide surfaces and aqueous solution exert control on the transport and fate of contaminants.   Therefore, molecular-level understanding of how metal ions adsorb to these surfaces is needed to understand contaminant speciation and bioavailability.  We apply a combination of density functional theory simulations and ab initio thermodynamics to hydrated

structures of alumina and hematite.  Adsorption of Pb(II) on the thermodynamically most stable surfaces is modeled and used to probe relationships between reactivity, surface structure, and identity.