论文标题
DFT-MD模拟中的石墨烯离子液体界面电势下降
Graphene-ionic liquid interfacial potential drop from DFT-MD simulations
论文作者
论文摘要
离子液体（IL）由于其出色的稳定性和高电荷密度，是电化学应用的有希望的电解质。分子动力学模拟对于更好地理解电极IL界面上发生的复杂现象至关重要。在这项工作中，我们使用基于密度的基于功能理论的分子动力学模拟在可变的表面电荷密度下，研究石墨烯和1-乙基-3-甲基-Imidazolium tetrafluoroborate IL之间的界面。我们已经将电层电势滴分解为两个主要组成部分：一个涉及原子电荷，另一种 - 偶极子。后一个成分是由于表面的电子极化而产生的，并且与文献中备受争议的概念有关，例如托马斯 - 弗米筛选长度，有效的表面电荷平面和量子电容。
Ionic liquids (IL) are promising electrolytes for electrochemical applications due to their remarkable stability and high charge density. Molecular dynamics simulations are essential for better understanding the complex phenomena occurring at the electrode-IL interface. In this work, we have studied the interface between graphene and 1-ethyl-3-methyl-imidazolium tetrafluoroborate IL, using density functional theory-based molecular dynamics simulations at variable surface charge densities. We have disassembled the electrical double layer potential drop into two main components: one involving atomic charges and the other - dipoles. The latter component arises due to the electronic polarisation of the surface and is related to concepts hotly debated in the literature, such as the Thomas-Fermi screening length, effective surface charge plane, and quantum capacitance.
