Effect of side chain modifications in imidazolium ionic liquids on the properties of the electrical double layer at a molybdenum disulfide electrode

离子液体 分子动力学 二硫化钼 电化学 双氰胺 化学物理 化学 离子 极化率 电容 阴极 侧链 电极 无机化学 材料科学 分子 计算化学 物理化学 有机化学 催化作用 冶金 聚合物
作者
Zheng Gong,Agı́lio A. H. Pádua
出处
期刊:Journal of Chemical Physics [American Institute of Physics]
卷期号:154 (8) 被引量:15
标识
DOI:10.1063/5.0040172
摘要

Knowledge of how the molecular structures of ionic liquids (ILs) affect their properties at electrified interfaces is key to the rational design of ILs for electric applications. Polarizable molecular dynamics simulations were performed to investigate the structural, electrical, and dynamic properties of electric double layers (EDLs) formed by imidazolium dicyanamide ([ImX1][DCA]) at the interface with the molybdenum disulfide electrode. The effect of side chain of imidazolium on the properties of EDLs was analyzed by using 1-ethyl-3-methylimidazolium ([Im21]), 1-octyl-3-methylimidazolium ([Im81]), 1-benzyl-3-methylimidazolium ([ImB1]), and 1-(2-hydroxyethyl)-3-methylimidazolium ([ImO1]) as cations. Using [Im21] as reference, we find that the introduction of octyl or benzyl groups significantly alters the interfacial structures near the cathode because of the reorientation of cations. For [Im81], the positive charge on the cathode induces pronounced polar and non-polar domain separation. In contrast, the hydroxyl group has a minor effect on the interfacial structures. [ImB1] is shown to deliver slightly larger capacitance than other ILs even though it has larger molecular volume than [Im21]. This is attributed to the limiting factor for capacitance being the strong association between counter-ions, instead of the free space available to ions at the interface. For [Im81], the charging mechanism is mainly the exchange between anions and octyl tails, while for the other ILs, the mechanism is mainly the exchange of counter-ions. Analysis on the charging process shows that the charging speed does not correlate strongly with macroscopic bulk dynamics like viscosity. Instead, it is dominated by local displacement and reorientation of ions.
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