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Publication Detail

Title: Characterization of Phosphate and Arsenate Adsorption onto Keggin-Type Al30 Cations by Experimental and Theoretical Methods.

Authors: Corum, Katie W; Fairley, Melissa; Unruh, Daniel K; Payne, Maurice K; Forbes, Tori Z; Mason, Sara E

Published In Inorg Chem, (2015 Sep 08)

Abstract: Keggin-type aluminum oxyhydroxide species such as the Al30 (Al30O8(OH)56(H2O)26(18+)) polycation can readily sequester inorganic and organic forms of P(V) and As(V), but there is a limited chemical understanding of the adsorption process. Herein, we present experimental and theoretical structural and chemical characterization of [(TBP)2Al2(μ4-O8)(Al28(μ2-OH)56(H2O)22)](14+) (TBP = t-butylphosphonate), denoted as (TBP)2Al30-S. We go on to consider the structure as a model for studying the reactivity of oxyanions to aluminum hydroxide surfaces. Density functional theory (DFT) calculations comparing the experimental structure to model configurations with P(V) adsorption at varying sites support preferential binding of phosphate in the Al30 beltway region. Furthermore, DFT calculations of R-substituted phosphates and their arsenate analogues consistently predict the beltway region of Al30 to be most reactive. The experimental structure and calculations suggest a shape-reactivity relationship in Al30, which counters predictions based on oxygen functional group identity.

PubMed ID: 26252808 Exiting the NIEHS site

MeSH Terms: No MeSH terms associated with this publication

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