A self-consistent density-functional approach to the structure of electric double layer: charge-asymmetric electrolytes

Authors: Goel, Teena; Patra, Chandra; Ghosh, Swapan; Mukherjee, Tulsi

Source: Molecular Physics, Volume 107, Number 1, October 2009 , pp. 19-25(7)

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Abstract:

A self-consistent density-functional approach has been employed to study the structure of an electric double layer formed from a charge-asymmetric (2:l) electrolyte within the restricted primitive model which corresponds to charged hard sphere ions and a continuum solvent. The particle correlation due to hard-core exclusions is evaluated by making use of the universality of the density functionals and the correlation function of the uniform hard sphere fluid obtained through the integral equation theory with an accurate closure relation whereas mean spherical approximation is employed for the electrical contribution. Numerical results on the diffuse layer potential drop, ionic density profile, and the mean electrostatic potential near the electrode surface at several surface charge densities are found to be in quantitative agreement with the available simulation data.

Keywords: electric double layer; liquid state theory; condensed phase structure; surfaces and interfaces; electrolyte solution

Document Type: Research article

DOI: http://dx.doi.org/10.1080/00268970802680497

Affiliations: 1: Theoretical Chemistry Section, Chemistry Group, Bhabha Atomic Research Centre, Trombay, Mumbai, India

Publication date: 2009-10-01

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