期刊
JOURNAL OF MOLECULAR LIQUIDS
卷 228, 期 -, 页码 236-242出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molliq.2016.08.051
关键词
Planar electric double layer; Density functional theory; Anisotropic ion shape; Asymmetric valencies
资金
- Faculty of Chemistry, Adam Mickiewicz University of Poznan
- Fluid Interface Reactions, Structure, and Transport (FIRST) Centre, an Energy Frontier Research Centre - U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences
The density functional theory is applied to a study of the structure and differential capacitance of a planar electric double layer formed by a valency asymmetric mixture of charged dimers and monomers. The dimer consists of two tangentially tethered hard spheres of equal diameters of which one is charged and the other is neutral, while the monomer is a charged hard sphere of the same size. The dimer electrolyte is next to a uniformly charged, smooth planar electrode. The electrode-particle singlet distributions, the mean electrostatic potential, and the differential capacitance for the model double layer are evaluated for a 2:1/1:2 valency electrolyte at a given concentration. Important consequences of asymmetry in charges and in ion shapes are (i) a finite, non-zero potential of zero charge, and (ii) asymmetric shaped 2:1 and 1:2 capacitance curves which are not mirror images of each other. Comparisons of the density functional results with the corresponding Monte Carlo simulations show the theoretical predictions to be in good agreement with the simulations overall except near zero surface charge. (C) 2016 Elsevier B.V. All rights reserved.
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