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Structure of the electrical double layer at aqueous gold and silver interfaces for saline solutions

Hughes,ZE and Walsh,TR 2014, Structure of the electrical double layer at aqueous gold and silver interfaces for saline solutions, Journal of colloid and interface science, vol. 436, pp. 99-110, doi: 10.1016/j.jcis.2014.08.045.

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Title Structure of the electrical double layer at aqueous gold and silver interfaces for saline solutions
Author(s) Hughes,ZEORCID iD for Hughes,ZE orcid.org/0000-0003-2166-9822
Walsh,TRORCID iD for Walsh,TR orcid.org/0000-0002-0233-9484
Journal name Journal of colloid and interface science
Volume number 436
Start page 99
End page 110
Publisher Academic Press (Elsevier)
Place of publication Maryland Heights, MO
Publication date 2014-12-15
ISSN 1095-7103
0021-9797
Keyword(s) Interfaces
Molecular simulation
Noble metals
Salt solutions
Science & Technology
Physical Sciences
Chemistry, Physical
Chemistry
ELECTROLYTE SOLUTION INTERFACE
DENSITY-FUNCTIONAL THEORY
FORCE-FIELD
MOLECULAR-DYNAMICS
METAL-SURFACES
LENNARD-JONES
SIMULATIONS
MODEL
PEPTIDES
AU(111)
Summary We report the structure of the electrical double layer, determined from molecular dynamics simulations, for a range of saline solutions (NaCl, KCl, MgCl2 and CaCl2) at both 0.16 and 0.60molkg(-1) on different facets of the gold and silver aqueous interfaces. We consider the Au/Ag(111), native Au/Ag(100) and reconstructed Au(100)(5×1) facets. For a given combination of metallic surface and facet, some variations in density profile are apparent across the different cations in solution, with the corresponding chloride counterion profiles remaining broadly invariant. All density profiles at the higher concentration are predicted to be very similar to their low-concentration counterparts. We find that each electrolyte responds differently to the different metallic surface and facets, particularly those of the divalent metal ions. Our findings reveal marked differences in density profiles between facets for a given metallic interface for both Mg(2+) and Ca(2+), with Na(+) and K(+) showing much less distinction. Mg(2+) was the only ion for which we find evidence of materials-dependent differences in interfacial solution structuring between the Ag and Au.
Language eng
DOI 10.1016/j.jcis.2014.08.045
Field of Research 030304 Physical Chemistry of Materials
030603 Colloid and Surface Chemistry
030704 Statistical Mechanics in Chemistry
Socio Economic Objective 970103 Expanding Knowledge in the Chemical Sciences
HERDC Research category C1 Refereed article in a scholarly journal
ERA Research output type C Journal article
Grant ID AFOSR
veski
Copyright notice ©2014, Elsevier
Persistent URL http://hdl.handle.net/10536/DRO/DU:30069079

Document type: Journal Article
Collection: Institute for Frontier Materials
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Citation counts: TR Web of Science Citation Count  Cited 5 times in TR Web of Science
Scopus Citation Count Cited 7 times in Scopus
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