论文标题
离子液体中的双层：来自原子模拟的电容与温度
Double layer in ionic liquids: capacitance vs. temperature from atomistic simulations
论文作者
论文摘要
在这项研究中，我们研究了石墨烯液体（EMIMBF4）界面，以阐明环境温度和电势对差异电容的影响。我们用密度功能理论计算的分子动力学模拟补充，以揭示电解质和电极对差分电容的贡献。结果，我们表明：（1）电容电位曲线的特征鞍点与结构变化的关系； （2）温度对局部结构的涂抹效果，从而对电容的涂抹效果； （3）使用界面双层模型合理化这些观察结果；最后，（4）量子电容校正如何抑制温度的影响并改善与实验数据的一致性。这些见解对于在电化学能源存储和转换设备（例如电容器和执行器）中应用类似界面的应用至关重要。
In this study, we investigated the graphene-ionic liquid (EMImBF4) interface to clarify the effects of ambient temperature and potential on the differential capacitance. We complemented molecular dynamics simulations with density functional theory calculations to unravel the electrolyte and electrode contributions to the differential capacitance. As a result, we show: (1) the relation of characteristic saddle points of the capacitance-potential curve to the structural changes; (2) the smearing effect of temperature on the local structure and, consequently, on the capacitance; (3) rationalization of these observations with the interfacial bilayer model; and, finally, (4) how quantum capacitance correction dampens the influence of temperature and improves the agreement with the experimental data. These insights are of fundamental and practical importance for the application of similar interfaces in electrochemical energy storage and transformation devices, such as capacitors and actuators.
