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Ion-specific Adsorption on Bare Gold (Au) Nanoparticles in aqueous Solution: Double-Layer Structure and Surface Potentials
preprintrevised on 16.09.2020, 12:11 and posted on 17.09.2020, 09:31 by Zhujie Li, Victor G. Ruiz, Matej Kanduč, Joachim Dzubiella
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 Au-NPs: 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 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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Slovenian Research Agency (Contracts P1-0055 and J1-1701)
DFG INST 39/963-1 FUGG (bwForCluster NEMO)
Email Address of Submitting Authorzhujie.firstname.lastname@example.org
InstitutionUniversity of Freiburg
ORCID For Submitting Author0000-0002-8509-2594
Declaration of Conflict of InterestNo conflict of interest
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