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Continuum in surface complexation mechanism of selenium oxyanions at the goethite–water interface: Role of interfacial water molecules.

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Title: Continuum in surface complexation mechanism of selenium oxyanions at the goethite–water interface: Role of interfacial water molecules.
Authors: Srabanee, Snigdha1,2 (AUTHOR), Thakur, Uday K.2 (AUTHOR), Mishra, Vivekchandra G.2 (AUTHOR), Kumar, Sumit1,2 (AUTHOR) sumitk@barc.gov.in
Source: Separation Science & Technology. 2026, Vol. 61 Issue 3-5, p608-620. 13p.
Subjects: Selenium, Goethite, Adsorption (Chemistry), Hydrogen-ion concentration, Pollutants, Water boundaries, Ionic strength, Physisorption
Abstract: Adsorption on iron oxide surfaces plays a great role in controlling the fate and migration of environmental contaminants. For structure-property correlation, surface complexation modeling based on spectroscopic details for the contaminants' surface speciation delineates interfacial reactions. Ignoring the role of desorption of interfacial water molecules during inner sphere complexation may, therefore, cause contradictory reports regarding the mechanism of adsorption behavior. In the present study, the adsorption of selenium oxyanions was studied on goethite (α-FeOOH) nanoparticles under varying pH, ionic strength and anion concentration. To incorporate the effect of interfacial water, expression for accounting the energy expense involved in desorption of water molecules was developed and used in the simulation of adsorption data. This modification is necessitated in view of the fast changing dielectric constant for the interfacial water layers. The modeling protocol provided better simulation for higher selenate concentration and ionic strength conditions. It constrained the partitioning of surface species into inner/outer spheric (IS/OS) complexes differently to achieve better simulation results. The present study thus provides a way to remove inconsistency regarding surface speciation of especially weakly absorbing species wherein a small change in the interfacial chemical conditions may tilt binding from OS to IS mode or vice versa. [ABSTRACT FROM AUTHOR]
Copyright of Separation Science & Technology is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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Header DbId: egs
DbLabel: Engineering Source
An: 191349122
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
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  Data: Continuum in surface complexation mechanism of selenium oxyanions at the goethite–water interface: Role of interfacial water molecules.
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  Data: <searchLink fieldCode="AR" term="%22Srabanee%2C+Snigdha%22">Srabanee, Snigdha</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Thakur%2C+Uday+K%2E%22">Thakur, Uday K.</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Mishra%2C+Vivekchandra+G%2E%22">Mishra, Vivekchandra G.</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Kumar%2C+Sumit%22">Kumar, Sumit</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> sumitk@barc.gov.in</i>
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  Data: <searchLink fieldCode="JN" term="%22Separation+Science+%26+Technology%22">Separation Science & Technology</searchLink>. 2026, Vol. 61 Issue 3-5, p608-620. 13p.
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  Data: <searchLink fieldCode="DE" term="%22Selenium%22">Selenium</searchLink><br /><searchLink fieldCode="DE" term="%22Goethite%22">Goethite</searchLink><br /><searchLink fieldCode="DE" term="%22Adsorption+%28Chemistry%29%22">Adsorption (Chemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrogen-ion+concentration%22">Hydrogen-ion concentration</searchLink><br /><searchLink fieldCode="DE" term="%22Pollutants%22">Pollutants</searchLink><br /><searchLink fieldCode="DE" term="%22Water+boundaries%22">Water boundaries</searchLink><br /><searchLink fieldCode="DE" term="%22Ionic+strength%22">Ionic strength</searchLink><br /><searchLink fieldCode="DE" term="%22Physisorption%22">Physisorption</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Adsorption on iron oxide surfaces plays a great role in controlling the fate and migration of environmental contaminants. For structure-property correlation, surface complexation modeling based on spectroscopic details for the contaminants' surface speciation delineates interfacial reactions. Ignoring the role of desorption of interfacial water molecules during inner sphere complexation may, therefore, cause contradictory reports regarding the mechanism of adsorption behavior. In the present study, the adsorption of selenium oxyanions was studied on goethite (α-FeOOH) nanoparticles under varying pH, ionic strength and anion concentration. To incorporate the effect of interfacial water, expression for accounting the energy expense involved in desorption of water molecules was developed and used in the simulation of adsorption data. This modification is necessitated in view of the fast changing dielectric constant for the interfacial water layers. The modeling protocol provided better simulation for higher selenate concentration and ionic strength conditions. It constrained the partitioning of surface species into inner/outer spheric (IS/OS) complexes differently to achieve better simulation results. The present study thus provides a way to remove inconsistency regarding surface speciation of especially weakly absorbing species wherein a small change in the interfacial chemical conditions may tilt binding from OS to IS mode or vice versa. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Separation Science & Technology is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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        Value: 10.1080/01496395.2025.2478635
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      – Code: eng
        Text: English
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      Pagination:
        PageCount: 13
        StartPage: 608
    Subjects:
      – SubjectFull: Selenium
        Type: general
      – SubjectFull: Goethite
        Type: general
      – SubjectFull: Adsorption (Chemistry)
        Type: general
      – SubjectFull: Hydrogen-ion concentration
        Type: general
      – SubjectFull: Pollutants
        Type: general
      – SubjectFull: Water boundaries
        Type: general
      – SubjectFull: Ionic strength
        Type: general
      – SubjectFull: Physisorption
        Type: general
    Titles:
      – TitleFull: Continuum in surface complexation mechanism of selenium oxyanions at the goethite–water interface: Role of interfacial water molecules.
        Type: main
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          Name:
            NameFull: Srabanee, Snigdha
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            NameFull: Thakur, Uday K.
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            NameFull: Mishra, Vivekchandra G.
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            NameFull: Kumar, Sumit
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            – D: 01
              M: 03
              Text: 2026
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              Y: 2026
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              Value: 61
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            – TitleFull: Separation Science & Technology
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