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Updated: May 3, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Surface complexation modeling of Hg(II) adsorption at the goethite/water interface using the charge distribution

Jeremiah E Mangold1, Chang Min Park1, Howard M Liljestrand1

  • 1The University of Texas at Austin, Department of Civil, Architectural and Environmental Engineering, 301 E Dean Keeton Street Stop C1786, Austin, TX 78712-1173, USA.

Journal of Colloid and Interface Science
|January 28, 2014
PubMed
Abstract

Keywords:
AdsorptionBAR76BON15CD-MUSIC modelCFCCarbonateCharge Distribution Multi-Site Complexation modelChlorideEXAFS spectroscopyGoethite (α-FeOOH)Goethite sample used by Barrow and Cox [5]Goethite sample used by Bonnissel-Gissinger et al. [6]Goethite sample used by Villalobos and Leckie [32,33]MercuryN(H)N(S)VIL70all carbonate present in the solid – solution system from both surface and aqueous speciescrystal face compositionextended X-ray absorption fine structure spectroscopyproton reactive site density (sites/nm(2))site density (sites/nm(2))

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