From molecules to nanoparticles, site specific reactivity from poly-aluminum oxyhydroxide clusters
EMSL Project ID
37509
Abstract
Aqueous aluminum chemistry is rich in polymeric species that possess properties that mimic mineral nanoparticles. The purpose of this project is to calculate the pKa constants for a set of aluminum oxyhydroxide ions: [Al2(OH)2]4+(aq) dimer, [Al3(OH)4]5+(aq) trimer, [Al8(OH)14(H2O)12]10+(aq) brucite-like ion, [Al13O4(OH)24(OH2)12]7+(aq) Keggin ion.1 This will be a density functional theory study based upon a similar approach successfully applied to individual aqueated metal ions. This approach provided an accuracy of ~0.5 pH units, which is sufficient to test widely used bond-valence models including the MUSIC model.2-5 The foci of this study, the Al8 brucite-like ion and the Al13 Keggin ion, are molecules that possesses both an interface with the surrounding solvent and different sites for reactivity comparable to a mineral surface.
Project Details
Project type
Exploratory Research
Start Date
2009-12-01
End Date
2010-12-05
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Molecular Simulation
Volume 39, Issue 3, 2013
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Ab initio calculation of the deprotonation constants of an atomistically defined nanometer-sized, aluminium hydroxide oligomer
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DOI:10.1080/08927022.2012.717280
Matthew C.F. Wandera-, Kevin L. Shuforda, James R. Rustadb & William H. Caseyb
pages 220-227
Publishing models and article dates explained
Received: 5 Apr 2012
Accepted: 24 Jul 2012
Published online: 25 Sep 2012
Wander MC, and KL Shuford. 2012. "A Theoretical Study of the Qualitative Reaction Mechanism for the Homogeneous Disproportionation of Pentavalent Uranyl Ions." Geochimica et Cosmochimica Acta 84:177–185. doi:10.1016/j.gca.2012.01.034