A contact-corrected density functional theory for electrolytes at an interface.
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.
Department of Chemical and Environmental Engineering and Department of Mathematics, University of California, Riverside, California 92521, USA. jwu@engr.ucr.edu.
Jian
J
Jiang
Dapeng
D
Cao
Douglas
D
Henderson
Jianzhong
J
Wu