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Benzenecarboxylate surface complexation at the goethite (alpha-FeOOH)/water interface: II. Linking IR spectroscopic observations to mechanistic surface complexation models for phthalate, trimellitate, and pyromellitate

Boily, J. F.; Persson, Per LU and Sjoberg, S. (2000) In Geochimica et Cosmochimica Acta 64. p.3453-3470
Abstract
A study combining information from infrared spectroscopy and adsorption experiments was carried out to investigate phthalate, trimellitate, and pyromellitate complexes at the goethite (alpha-FeOOH)/water interface. Infrared spectra showed evidence for inner-sphere complexes below pH 6 and outer-sphere complexes in the pH range 3 to 9. Normalized infrared peak areas were used as a semi-quantitative tool to devise diagrams showing the molecular level surface speciation as a function of pH. Surface complexation models that simultaneously predict these diagrams, the proton balance data and the ligand adsorption data were developed with surface complexation theory. Surface complexation modeling was carried out with a Charge Distribution... (More)
A study combining information from infrared spectroscopy and adsorption experiments was carried out to investigate phthalate, trimellitate, and pyromellitate complexes at the goethite (alpha-FeOOH)/water interface. Infrared spectra showed evidence for inner-sphere complexes below pH 6 and outer-sphere complexes in the pH range 3 to 9. Normalized infrared peak areas were used as a semi-quantitative tool to devise diagrams showing the molecular level surface speciation as a function of pH. Surface complexation models that simultaneously predict these diagrams, the proton balance data and the ligand adsorption data were developed with surface complexation theory. Surface complexation modeling was carried out with a Charge Distribution Multisite Complexation Model (CD-MUSIC), assuming goethite particles with surfaces represented by the {110} plane (90% of total particle surface area) and by the {001} plane (10% of total particle surface area). Inner-sphere complexes were described as mononuclear chelates at the {001} plane, whereas outer-sphere complexes were described as binuclear complexes with singly coordinated sites on the {110} plane. The Three-Plane Model (TPM) was used to described surface electrostatics and to distribute the charges of the inner- and the outer-sphere complexes on different planes of adsorption. Copyright (C) 2000 Elsevier Science Ltd. (Less)
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publishing date
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Contribution to journal
publication status
published
subject
in
Geochimica et Cosmochimica Acta
volume
64
pages
3453 - 3470
publisher
Elsevier
external identifiers
  • scopus:0033677031
ISSN
0016-7037
DOI
10.1016/S0016-7037(00)00453-1
language
English
LU publication?
no
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4f61a47e-f664-4c6e-8d8e-05ba4fc9f5f1 (old id 4332610)
date added to LUP
2014-03-04 09:43:06
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2017-05-28 03:47:41
@article{4f61a47e-f664-4c6e-8d8e-05ba4fc9f5f1,
  abstract     = {A study combining information from infrared spectroscopy and adsorption experiments was carried out to investigate phthalate, trimellitate, and pyromellitate complexes at the goethite (alpha-FeOOH)/water interface. Infrared spectra showed evidence for inner-sphere complexes below pH 6 and outer-sphere complexes in the pH range 3 to 9. Normalized infrared peak areas were used as a semi-quantitative tool to devise diagrams showing the molecular level surface speciation as a function of pH. Surface complexation models that simultaneously predict these diagrams, the proton balance data and the ligand adsorption data were developed with surface complexation theory. Surface complexation modeling was carried out with a Charge Distribution Multisite Complexation Model (CD-MUSIC), assuming goethite particles with surfaces represented by the {110} plane (90% of total particle surface area) and by the {001} plane (10% of total particle surface area). Inner-sphere complexes were described as mononuclear chelates at the {001} plane, whereas outer-sphere complexes were described as binuclear complexes with singly coordinated sites on the {110} plane. The Three-Plane Model (TPM) was used to described surface electrostatics and to distribute the charges of the inner- and the outer-sphere complexes on different planes of adsorption. Copyright (C) 2000 Elsevier Science Ltd.},
  author       = {Boily, J. F. and Persson, Per and Sjoberg, S.},
  issn         = {0016-7037},
  language     = {eng},
  pages        = {3453--3470},
  publisher    = {Elsevier},
  series       = {Geochimica et Cosmochimica Acta},
  title        = {Benzenecarboxylate surface complexation at the goethite (alpha-FeOOH)/water interface: II. Linking IR spectroscopic observations to mechanistic surface complexation models for phthalate, trimellitate, and pyromellitate},
  url          = {http://dx.doi.org/10.1016/S0016-7037(00)00453-1},
  volume       = {64},
  year         = {2000},
}