Ionic Distribution, Electrostatic Potential and Zeta Potential at Electrochemical Interfaces

来源 :Chinese Journal of Chemical Engineering | 被引量 : 0次 | 上传用户:hhenry123
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Density functional theory is applied to predicting the structures and electrostatic potentials of planar electrochemical surfaces within the framework of the restricted primitive model where small ions are represented by charged hard spheres of equal diameter and the solvent is assumed to be a continuous dielectric medium. The hard-sphere contribution to the excess Helmholtz energy functional is evaluated using the modified fundamental-measure theory and the electrostatic contribution is obtained from the quadratic functional Taylor expansion using the second-order direct correlation function from the mean-spherical approximation. Numerical results for the ionic density profiles and the mean electrostatic potentials near a planar surface of various charge densities are in excellent Density functional theory is applied to predicting the structures and electrostatic potentials of planar electrochemical surfaces within the framework of the restricted primitive model where the small ions are represented by charged hard spheres of equal diameter and the solvent is assumed to be a continuous dielectric medium. The hard -sphere contribution to the excess Helmholtz energy functional is estimated using the modified fundamental-measure theory and the electrostatic contribution is obtained from the quadratic functional Taylor expansion using the second-order direct correlation function from the mean-spherical approximation. Numerical results for the ionic density profiles and the mean electrostatic potentials near a planar surface of various charge densities are in excellent
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