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Electronic screening using a virtual Thomas–Fermi fluid for predicting wetting and phase transitions of ionic liquids at metal surfaces
Nature Materials ( IF 41.2 ) Pub Date : 2021-11-11 , DOI: 10.1038/s41563-021-01121-0
Alexander Schlaich 1, 2 , Dongliang Jin 1 , Lyderic Bocquet 3 , Benoit Coasne 1
Affiliation  

Of relevance to energy storage, electrochemistry and catalysis, ionic and dipolar liquids display unexpected behaviours—especially in confinement. Beyond adsorption, over-screening and crowding effects, experiments have highlighted novel phenomena, such as unconventional screening and the impact of the electronic nature—metallic versus insulating—of the confining surface. Such behaviours, which challenge existing frameworks, highlight the need for tools to fully embrace the properties of confined liquids. Here we introduce a novel approach that involves electronic screening while capturing molecular aspects of interfacial fluids. Although available strategies consider perfect metal or insulator surfaces, we build on the Thomas–Fermi formalism to develop an effective approach that deals with any imperfect metal between these asymptotes. Our approach describes electrostatic interactions within the metal through a ‘virtual’ Thomas–Fermi fluid of charged particles, whose Debye length sets the screening length λ. We show that this method captures the electrostatic interaction decay and electrochemical behaviour on varying λ. By applying this strategy to an ionic liquid, we unveil a wetting transition on switching from insulating to metallic conditions.



中文翻译:

使用虚拟 Thomas-Fermi 流体进行电子筛选,用于预测离子液体在金属表面的润湿和相变

与能量储存、电化学和催化相关,离子和偶极液体表现出意想不到的行为——尤其是在限制条件下。除了吸附、过度筛选和拥挤效应之外,实验还突出了一些新现象,例如非常规筛选和限制表面的电子性质(金属与绝缘)的影响。这种挑战现有框架的行为强调了对工具的需求,以完全接受受限液体的特性。在这里,我们介绍了一种新方法,该方法涉及电子筛选,同时捕获界面流体的分子方面。尽管可用的策略考虑了完美的金属或绝缘体表面,但我们在 Thomas-Fermi 形式主义的基础上开发了一种有效的方法来处理这些渐近线之间的任何不完美金属。λ。我们表明,该方法捕获了不同λ上的静电相互作用衰减和电化学行为。通过将这种策略应用于离子液体,我们揭示了从绝缘条件切换到金属条件时的润湿转变。

更新日期:2021-11-11
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