论文标题
带电电极上带有偶极阳离子的两个组件电解质溶液：理论和计算机模拟
Two-component electrolyte solutions with dipolar cations on a charged electrode: Theory and computer simulations
论文作者
论文摘要
用于能量转化和存储的高级电化学设备的开发需要对电极反应进行微调，这可以通过改变电极/溶液界面结构来完成。特别是，如果碱性盐电解质，可以通过引入可能具有极性碎片的有机阳离子（例如室温离子离子液体阳离子）来管理电动双层（EDL）组合物。为了探索这种方法，我们开发了一个理论模型，可预测EDL中用偶极（有机）阳离子的简单（碱）阳离子的有效替换。对于分子偶极矩的典型值（$ 2-4〜D $），效果以高于30 $μc/cm^2 $的表面电荷密度表现出来。我们表明，该系统的预测行为与分子动力学仿真结果定性一致。
The development of advanced electrochemical devices for energy conversion and storage requires fine tuning of electrode reactions, which can be accomplished by altering the electrode/solution interface structure. Particularly, in case of an alkali-salt electrolyte the electric double layer (EDL) composition can be managed by introducing organic cations (e.g. room temperature ionic liquid cations) that may possess polar fragments. To explore this approach, we develop a theoretical model predicting the efficient replacement of simple (alkali) cations with dipolar (organic) ones within the EDL. For the typical values of the molecular dipole moment ($2-4~D$) the effect manifests itself at the surface charge densities higher than 30 $μC/cm^2$. We show that the predicted behavior of the system is in qualitative agreement with the molecular dynamics simulation results.
