论文标题
LI沉积在无阳极LI金属电池中的CU基板上的机制
The mechanism of Li deposition on the Cu substrates in the anode-free Li metal batteries
论文作者
论文摘要
由于对高能密度LI电池的需求迅速增长和全球LI储量不足，因此无阳极LI金属电池正在受到越来越多的关注。已经提出了各种策略，例如CU电流收集器的表面修饰和结构设计，以稳定无阳极的LI金属电池。不幸的是，对具有不同米勒指数的Cu表面上的LI沉积机制知之甚少，尤其是在原子量表上。在这里，在无阳极LI金属电池中进行了对CU底物的LI沉积的大规模分子动力学模拟。结果表明，Cu（100），Cu（110）和Cu（111）表面上的LI层分别更接近Li（110），Li（100）和Li（110）表面的结构。通过表面相似性分析，势能表面和晶格特征研究了该机制。最后，提出了一项建议在商用铜箔中减少（110）片段的比例，以提高无阳极LI金属电池中Li Plating/剥离的可逆性和稳定性。
Due to the rapid growth in the demand for high-energy-density Li batteries and insufficient global Li reserves, the anode-free Li metal batteries are receiving increasing attention. Various strategies, such as surface modification and structural design of Cu current collectors, have been proposed to stabilize the anode-free Li metal batteries. Unfortunately, the mechanism of Li deposition on the Cu surfaces with the different Miller indices is poorly understood, especially on the atomic scale. Here, a large-scale molecular dynamics simulation of Li deposition on the Cu substrates was performed in the anode-free Li metal batteries. The results show that the Li layers on the Cu (100), Cu (110), and Cu (111) surfaces are closer to the structures of Li (110), Li (100), and Li (110) surfaces, respectively. The mechanism was studied through the surface similarity analysis, potential energy surfaces, and lattice features. Finally, a proposal to reduce the fraction of the (110) facet in commercial Cu foils was made to improve the reversibility and stability of Li plating/stripping in the anode-free Li metal batteries.
