论文标题
了解吸附在碳纳米孔中的水溶液物种的化学移位
Understanding the chemical shifts of aqueous electrolyte species adsorbed in carbon nanopores
论文作者
论文摘要
水解和纳米孔碳之间的界面参与了许多技术应用，例如储能和电容性去离子。碳材料的混乱性质使表征离子吸附以及材料特性与性能之间的关系具有挑战性。由于其核特异性和区分大体和孔中离子之间的能力，核磁光谱在这方面可能非常有帮助。然而，几个因素可以影响测得的化学位移，因此难以解释实验结果。我们使用互补方法，即密度功能理论计算，分子动力学模拟和介观模型来研究影响水解物种化学移位的各种因素。我们表明，这些因素的相对重要性取决于离子性质。特别是，与Li $^+$相比，水合壳对大极化离子（例如RB $^+$和CS $^+$）具有更明显的效果。
Interfaces between aqueous electrolytes and nanoporous carbons are involved in a number of technological applications such as energy storage and capacitive deionization. The disordered nature of the carbon materials makes it challenging to characterize ion adsorption and relationships between materials properties and performance. Nuclear magnetic spectroscopy can be very helpful in that respect thanks to its nuclei specificity and ability to distinguish between ions in the bulk and in pores. Nevertheless, several factors can affect the measured chemical shifts making it difficult to interpret experimental results. We use complementary methods, namely density functional theory calculations, molecular dynamics simulations and a mesoscopic model, to investigate various factors affecting the chemical shifts of aqueous electrolyte species. We show that the relative importance of these factors depend on the ion nature. In particular, the hydration shell has a much more pronounced effect for large polarizable ions such as Rb$^+$ and Cs$^+$ compared to Li$^+$.
