| 电化学界面处离子分布、静电势和ζ势的研究 |
| |
| 引用本文： | 于养信,吴建中,高光华. 电化学界面处离子分布、静电势和ζ势的研究[J]. 中国化学工程学报, 2004, 12(5) |
| |
| 作者姓名： | 于养信 吴建中 高光华 |
| |
| 作者单位： | State Key Laboratory of Chemical Engineering Department of Chemical Engineering，Tsinghua University，Beijing 10084，China，Department of Chemical and Environmental Engineering University of California，Riverside，California 925210425，USA，State Key Laboratory of Chemical Engineering Department of Chemical Engineering，Tsinghua University，Beijing 10084，China |
| |
| 摘 要： | 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
|
Ionic Distribution, Electrostatic Potential and Zeta Potential at Electrochemical Interfaces |
| |
| Yu Yangxin,WU Jianzhong,GAO Guanghua. Ionic Distribution, Electrostatic Potential and Zeta Potential at Electrochemical Interfaces[J]. Chinese Journal of Chemical Engineering, 2004, 12(5) |
| |
| Authors: | Yu Yangxin WU Jianzhong GAO Guanghua |
| |
| Affiliation: | State Key Laboratory of Chemical Engineering, Department of Chemical Engineering, Tsinghua University, Beijing 10084, China;Department of Chemical and Environmental Engineering, University of California, Riverside, California 92521-0425, USA |
| |
| Abstract: | 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 fundamentalmeasure 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 agreement with molecular simulations. In contrast to the modified Gouy-Chapman theory, the present density functional theory correctly predicts the second layer formation and charge inversion of charged surfaces as observed in simulations and in experiments. The theory has also been tested with the zeta potentials of positively charged polystyrene particles in aqueous solutions of KBr. Good agreement is achieved between the calculated and experimental results. |
| |
| Keywords: | density functional theory electric double layer zeta potential polystyrene colloid |
| 本文献已被 CNKI 万方数据 等数据库收录！ |
