论文标题
电极溶液界面的分子模拟
Molecular Simulation of Electrode-Solution Interfaces
论文作者
论文摘要
从电力生产，转换和存储到电催化或电化学的许多关键工业过程通常依赖于物理机制发生在金属电极和电解质溶液之间的接口处，这是通过电动双层概念总结的，与金属侧的累积/deplations intery the Metal and y Metal and of Liquid侧的累积/消耗。尽管静电相互作用在电极 - 电解质接口的热力学，动力学和反应性中起着至关重要的作用，但这些特性也至关重要地取决于离子和溶剂的性质以及金属本身的性质。这些接口对建模构成了许多挑战，因为它们是量子化学符合统计物理学的地方。在本综述中，我们探讨了使用经典分子模拟对电极 - 电解质界面的描述和理解的最新进展，重点是平面接口和溶剂基液体，从纯溶剂到盐中的盐 - 盐 - 盐 - 电解质。
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 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 on 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 on 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.
