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Ion-Specific Adsorption on Bare Gold (Au) Nanoparticles in Aqueous Solutions: Double-Layer Structure and Surface Potentials

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    Ion-Specific Adsorption on Bare Gold (Au) Nanoparticles in Aqueous Solutions: Double-Layer Structure and Surface Potentials
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    Langmuir

    Cite this: Langmuir 2020, 36, 45, 13457–13468
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    https://doi.org/10.1021/acs.langmuir.0c02097
    Published November 3, 2020
    Copyright © 2020 American Chemical Society
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    Abstract

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    We study the solvation and electrostatic properties of bare gold (Au) nanoparticles (NPs) of 1–2 nm in size in aqueous electrolyte solutions of sodium salts of various anions with large physicochemical diversity (Cl–, BF4–, PF6–, Nip– (nitrophenolate), 3- and 4-valent hexacyanoferrate (HCF)) using nonpolarizable, classical molecular dynamics computer simulations. We find a substantial facet selectivity in the adsorption structure and spatial distribution of the ions at the AuNPs: while sodium and some of the anions (e.g., Cl–, HCF3–) adsorb more at the “edgy” (100) and (110) facets of the NPs, where the water hydration structure is more disordered, other ions (e.g., BF4–, PF6–, Nip–) prefer to adsorb strongly on the extended and rather flat (111) facets. In particular, Nip–, which features an aromatic ring in its chemical structure, adsorbs strongly and perturbs the first water monolayer structure on the NP (111) facets substantially. Moreover, we calculate adsorptions, radially resolved electrostatic potentials as well as the far-field effective electrostatic surface charges and potentials by mapping the long-range decay of the calculated electrostatic potential distribution onto the standard Debye–Hückel form. We show how the extrapolation of these values to other ionic strengths can be performed by an analytical Adsorption–Grahame relation between the effective surface charge and potential. We find for all salts negative effective surface potentials in the range from −10 mV for NaCl down to about −80 mV for NaNip, consistent with typical experimental ranges for the zeta potential. We discuss how these values depend on the surface definition and compare them to the explicitly calculated electrostatic potentials near the NP surface, which are highly oscillatory in the ±0.5 V range.

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    Supporting Information

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.langmuir.0c02097.

    • Radial distributions of gold atoms for the three studied AuNPs; representative snapshots of Nip– anion adsorption on the (111) facet of AuNP2; spatial density distribution and electrostatic properties for other studied AuNP2 systems; decomposed charge density distributions; and electrostatic properties at the Gibbs dividing surface for the AuNP2 systems (PDF)

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    Cited By

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    This article is cited by 19 publications.

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    Langmuir

    Cite this: Langmuir 2020, 36, 45, 13457–13468
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.langmuir.0c02097
    Published November 3, 2020
    Copyright © 2020 American Chemical Society
    Request reuse permissions

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