期刊
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 72
卷 72, 期 -, 页码 189-212出版社
ANNUAL REVIEWS
DOI: 10.1146/annurev-physchem-090519-024042
关键词
electrode; electrolyte; electric double layer; electrochemical interfaces; molecular simulation; force fields; electrostatic interactions; fluctuating; charges
资金
- European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program [771294, 863473]
- French National Research Agency [ANR-10-LABX-0076, ANR-17-CE09-0046-02]
- Agence Nationale de la Recherche (ANR) [ANR-10-LABX-0076, ANR-17-CE09-0046] Funding Source: Agence Nationale de la Recherche (ANR)
The interface between metallic electrodes and electrolyte solutions plays a crucial role in key industrial processes, with the structure and reactivity of the interface depending on electrostatic interactions and solvent properties. Modeling these interfaces is challenging due to the intersection of quantum chemistry and statistical physics.
Many key industrial processes, from electricity production, conversion, and storage to electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the interface between a metallic electrode and an electrolyte solution, summarized by the concept of an electric double layer, with the accumulation/depletion of electrons on the metal side and of ions on the liquid side. While electrostatic interactions play an essential role in the structure, thermodynamics, dynamics, and reactivity of electrode-electrolyte interfaces, these properties also crucially depend on the nature of the ions and solvent, as well as that of the metal itself. Such interfaces pose many challenges for modeling because they are a place where quantum chemistry meets statistical physics. In the present review, we explore the recent advances in the description and understanding of electrode-electrolyte interfaces with classical molecular simulations, with a focus on planar interfaces and solvent-based liquids, from pure solvent to water-in-salt electrolytes.
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