Effect of dichloromethane and toluene on the Al electrodepostion in 1-butyl-3-methylimidazolium chloroaluminate ionic liquid
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摘要: 应用量子化学和分子动力学模拟研究了二氯甲烷(DCM)和甲苯(C7H8)对氯化-1-丁基-3-甲基咪唑/三氯化铝([BMIM]Cl/AlCl3)体系的微观结构,物理化学性质和电沉积铝的影响。发现DCM易与阴、阳离子形成氢键,分布在阴阳离子之间使得阴阳离子间距离增加、相互作用能减小, 导致阴阳离子扩散能力增强、铝配离子更倾向以Al2Cl7-形式存在,体系粘度降低电导率增加,因而对体系电化学性质提升很大,所得体系粘度和电导率与实验值吻合较好。C7H8主要分布在阳离子周围,与阳离子有较强相互作用,主要起到整平作用。体系中DCM扩散能力最强,可先到达电极表面而使电极有效面积减小,有利于促进铝晶核形成,因此DCM比C7H8更利于得到细腻铝沉积层。Abstract: The effects of dichloromethane (DCM) and toluene (C7H8) on the microstructure, physicochemical properties and aluminum electrodeposition with 1-butyl-3-methylimidazolium chloride/aluminum chloride ([BMIM]Cl/AlCl3) were studied by quantum chemistry and molecular dynamics simulation. It is found that DCM is easy to form hydrogen bonds with anions and cations of ionic liquids. It is distributed between anion and anion, which make the distance between anion and cation increase and the interaction energy decreases. As a result, the diffusion ability of anions and cations is enhanced, and the aluminum complex anions tend to exist in the form of Al2Cl7-. The viscosity of the system decreases and the conductivity increases, so the electrochemical properties of the system are significantly improved, which are in good agreement with the experimental values. C7H8 is mainly located around cations of ionic liquids and has strong interaction with cations, which mainly plays the role of leveling agent. The diffusion ability of DCM is the strongest in the system, which can reach the electrode surface first and reduce the effective area of the electrode, which is conducive to promoting the formation of an aluminum crystal nucleus. Therefore, DCM is more favorable for electrodeposition of aluminum than the aromatic hydrocarbon C7H8.
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Key words:
- Aluminum electrodeposition /
- ionic liquid /
- additives /
- dichloromethane /
- toluene /
- first principles
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