ArticleThe journal of physical chemistry letters2024
Incorporating Electrolyte Correlation Effects into Variational Models of Electrochemical Interfaces.
Article in The journal of physical chemistry letters, 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.
- Electrochemical Electron Transfer: Key Concepts, Theories, and Parameterization via Atomistic Simulations.Chemical reviews · 2026Review
- 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.
Funding
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Abstract
We propose a way for obtaining a classical free energy density functional for electrolytes based on a first-principle many-body partition function. Via a one-loop expansion, we include coulombic correlations beyond the conventional mean-field approximation. To examine electrochemical interfaces, we integrate the electrolyte free energy functional into a hybrid quantum-classical model. This scheme self-consistently couples electronic, ionic, and solvent degrees of freedom and incorporates electrolyte correlation effects. The derived free energy functional causes a correlation-induced enhancement in interfacial counterion density and leads to an overall increase in capacitance. This effect is partially compensated by a reduction of the dielectric permittivity of interfacial water. At larger surface charge densities, ion crowding at the interface stifles these correlation effects. While scientifically intriguing already at planar interfaces, we anticipate these correlation effects to play an essential role for electrolytes in nanoconfinement.
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Registered trials
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