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An Ab Initio and Kinetic Monte Carlo Simulation Study of Lithium Ion Diffusion on Graphene

机译：石墨烯上锂离子扩散的从头算和动力学蒙特卡罗模拟研究

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摘要

The Li+ diffusion coefficients in Li+-adsorbed graphene systems were determined by combining first-principle calculations based on density functional theory with Kinetic Monte Carlo simulations. The calculated results indicate that the interactions between Li ions have a very important influence on lithium diffusion. Based on energy barriers directly obtained from first-principle calculations for single-Li+ and two-Li+ adsorbed systems, a new equation predicting energy barriers with more than two Li ions was deduced. Furthermore, it is found that the temperature dependence of Li+ diffusion coefficients fits well to the Arrhenius equation, rather than meeting the equation from electrochemical impedance spectroscopy applied to estimate experimental diffusion coefficients. Moreover, the calculated results also reveal that Li+ concentration dependence of diffusion coefficients roughly fits to the equation from electrochemical impedance spectroscopy in a low concentration region; however, it seriously deviates from the equation in a high concentration region. So, the equation from electrochemical impedance spectroscopy technique could not be simply used to estimate the Li+ diffusion coefficient for all Li+-adsorbed graphene systems with various Li+ concentrations. Our work suggests that interactions between Li ions, and among Li ion and host atoms will influence the Li+ diffusion, which determines that the Li+ intercalation dependence of Li+ diffusion coefficient should be changed and complex.
机译：通过结合基于密度泛函理论的第一性原理计算和动力学蒙特卡洛模拟，确定了Li + 吸附的石墨烯体系中的Li + 扩散系数。计算结果表明，锂离子之间的相互作用对锂的扩散有非常重要的影响。基于直接从第一原理计算得到的单个Li + 和两个Li + 吸附系统的能垒，一个新的方程预测了两个以上Li离子的能垒被推论。此外，发现Li + 扩散系数的温度依赖性与Arrhenius方程非常吻合，而不是满足电化学阻抗谱估计实验扩散系数所用的方程。此外，计算结果还表明，扩散系数的Li + 浓度依赖性与低浓度区的电化学阻抗谱方程基本吻合。但是，它在高浓度区域严重偏离了方程。因此，不能简单地使用电化学阻抗谱技术的方程式来估计具有各种Li +的所有Li + 吸附的石墨烯系统的Li + 扩散系数浓度。我们的工作表明，锂离子之间以及锂离子与主体原子之间的相互作用会影响Li + 的扩散，从而确定Li + 的嵌入依赖性+ 扩散系数应改变且复杂。

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