ArticleJournal of chemical theory and computation2024
Parameter-Fitting-Free Continuum Modeling of Electric Double Layer in Aqueous Electrolyte.
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- Modelling the Double Layer of Polycrystalline Electrodes: Capacitance, Potential of Zero Charge, and Parsons-Zobel Plot.ACS electrochemistry · 2026Article
- Density-Potential Functional Theoretic (DPFT) Schemes of Modeling Reactive Solid-Liquid Interfaces.ACS physical chemistry Au · 2025Article
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Authors and funding
4 authors.
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Abstract
Electric double layers (EDLs) play fundamental roles in various electrochemical processes. Despite the extensive history of EDL modeling, there remain challenges in the accurate prediction of its structure without expensive computation. Herein, we propose a predictive multiscale continuum model of EDL that eliminates the need for parameter fitting. This model computes the distribution of the electrostatic potential, electron density, and species' concentrations by taking the extremum of the total grand potential of the system. The grand potential includes the microscopic interactions that are newly introduced in this work: polarization of solvation shells, electrostatic interaction in parallel plane toward the electrode, and ion-size-dependent entropy. The parameters that identify the electrode and electrolyte materials are obtained from independent experiments in the literature. The model reproduces the trends in the experimental differential capacitance with multiple electrode and nonadsorbing electrolyte materials (Ag(110) in NaF, Ag(110) in NaClO
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