Influence of anisotropic ion shape on structure and capacitance of an electric double layer: A Monte Carlo and density functional study
作者： Stanisław Lamperski , Monika Kaja , Lutful Bari Bhuiyan , Jianzhong Wu , Douglas Henderson
DOI: 10.1063/1.4817325
关键词: Capacitance 、 Dielectric 、 Electrolyte 、 Surface charge 、 Differential capacitance 、 Analytical chemistry 、 Charge density 、 Molecular physics 、 Ion 、 Chemistry 、 Density functional theory
摘要: The effect of anisotropic ion shapes on the structure and differential capacitance an electric double layer in electrolyte solution regime is studied using density functional theory Monte Carlo simulations. modelled by a uniformly charged, non-polarizable planar electrode next to where cation dimer consisting two tangentially touching rigid spheres one which positively charged while other neutral, anion negatively sphere, solvent dielectric continuum. Numerical results are reported for monovalent electrolytes at room temperature series concentrations varying surface charge densities. Asymmetry ionic shape leads more near when its opposite that non-spherical ions. Overall, theoretically predicted mean electrostatic profiles reproduce corresponding simulation very good degree. asymmetry also yields curve plotted as function density. capacity evolves from being distorted bactrian camel-shaped (a minimum flanked maximum either side) low bell-like single broad maximum) higher concentrations. theoretical again agree well with
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