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Issue 9, 2014
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A contact-corrected density functional theory for electrolytes at an interface

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Abstract

We present a contact-corrected density functional theory for ionic distributions at an interface that not only accounts for the steric effects and electrostatic correlations often ignored by conventional electrochemical methods but also conforms to the exact statistical-mechanical sum rule for the contact ionic densities. The theoretical predictions are in excellent agreement with the simulation results for both the interfacial structure and electrochemical properties over a wide variety of electric double layer systems including those containing asymmetric electrolytes with multivalent ions.

Graphical abstract: A contact-corrected density functional theory for electrolytes at an interface

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Article information


Submitted
06 joulu 2013
Accepted
17 tammi 2014
First published
17 tammi 2014

Phys. Chem. Chem. Phys., 2014,16, 3934-3938
Article type
Communication

A contact-corrected density functional theory for electrolytes at an interface

J. Jiang, D. Cao, D. Henderson and J. Wu, Phys. Chem. Chem. Phys., 2014, 16, 3934
DOI: 10.1039/C3CP55130J

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