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    Tridentate arsenate complexation with ferric hydroxide and its effect on the kinetics of arsenate adsorption and desorption

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    Farrell-Chemosphere.pdf
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    Author
    Farrell, James
    Affiliation
    Univ Arizona, Dept Chem & Environm Engn
    Issue Date
    2017-10-01
    Keywords
    Arsenate
    Complexation
    Density functional theory
    Ferric hydroxide
    Ligand exchange
    Molecular modeling
    
    Metadata
    Show full item record
    Publisher
    PERGAMON-ELSEVIER SCIENCE LTD
    Citation
    Farrell, J. (2017). Tridentate arsenate complexation with ferric hydroxide and its effect on the kinetics of arsenate adsorption and desorption. Chemosphere, 184, 1209-1214.
    Journal
    CHEMOSPHERE
    Rights
    © 2017 Elsevier Ltd. All rights reserved.
    Collection Information
    This item from the UA Faculty Publications collection is made available by the University of Arizona with support from the University of Arizona Libraries. If you have questions, please contact us at repository@u.library.arizona.edu.
    Abstract
    The adsorption reactions of arsenate with ferric hydroxide minerals and amorphous ferric hydroxide play an important role in affecting the transport and fate of arsenate in the environment. Previous studies have investigated formation of mono- and bidentate complexes between arsenate and ferric hydroxide. Based on As Fe coordination numbers, there is spectroscopic evidence that arsenate may also form tridentate complexes with ferric hydroxide. However, the nature of these complexes and the reaction energies and activation barriers for their formation have not been investigated. This research used density functional theory (DFT) calculations to determine the structure of possible tridentate complexes and to determine reaction energies and activation barriers for forming different structures. Tridentate binding between arsenate and ferric hydroxide was found to be thermodynamically favorable for arsenate binding to two or three adjacent dioctahedral ferric hydroxide clusters. In addition, arsenate was also observed to form As-O-As bonds simultaneously to forming bidentate binuclear bonds with ferric hydroxide. The As Fe distances in the tridentate complexes differed from those calculated for bidentate complexes by an average distance of only 0.045 angstrom. This suggests that spectroscopic methods (EXAFS) may not be able to distinguish bidentate from tridentate complexes based on interatomic distances. Formation of tridentate complexes required overcoming activation barriers ranging from 13 to 51 kcal/mol. Breaking of tridentate complexes had even greater activation barriers ranging from 18 to 62 kcal/mol. This suggests that tridentate complexation may contribute to previously observed extremely slow adsorption and desorption reactions of arsenate with ferric hydroxide. (C) 2017 Elsevier Ltd. All rights reserved.
    Note
    24 month embargo; published online: 24 June 2017
    ISSN
    1879-1298
    PubMed ID
    28672703
    DOI
    10.1016/j.chemosphere.2017.06.099
    Version
    Final accepted manuscript
    Sponsors
    National Institutes of Environmental Health Sciences (NIEHS), National Institutes of Health (NIH) [P42 ES004940]
    Additional Links
    https://www.sciencedirect.com/science/article/pii/S0045653517310032?via%3Dihub
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.chemosphere.2017.06.099
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    UA Faculty Publications

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