Choosing a suitable anode material is a fundamental step in developing the batteries to gain excellent performance. In the present work, applicability of the h-AlC monolayer is studied for anode material using first-principles based density functional theory (DFT). The metallic behaviour of the h-AlC monolayer is maintained throughout with different adsorption concentrations of Li/Na atoms, which is an excellent feature for the battery application. We report a theoretical storage capacity of 739.61 mAhg⁻¹ and 397.58 mAhg⁻¹ for Li and Na-adsorbed h-AlC monolayer, significantly higher than graphite, TiO₂, h-AlN and many other 2D materials. A reliable diffusion barrier of 0.78 eV and 0.41 eV for Li and Na-ions on the h-AlC monolayer suggests good diffusivity. The value of open-circuit voltage (OCV) is moderate and lower than conventional anode materials such as TiO_2. Our results indicate that h-AlC monolayer can be a good host material for Li-ions batteries (LIBs) and Na-ions batteries (NIBs) application. Hence, the current investigation on the potential anodic application of h-AlC monolayer is fruitful for future experimental works on lithium and sodium storage mechanisms for LIBs and NIBs.

选择合适的负极材料是开发电池以获得优异性能的基本步骤。在目前的工作中，使用基于第一性原理的密度泛函理论（DFT）研究了 h-AlC 单层在负极材料中的适用性。h-AlC 单层的金属行为在锂/钠原子的不同吸附浓度下始终保持不变，这对于电池应用来说是一个极好的特性。我们报道了吸附锂和钠的 h-AlC 单层的理论存储容量为 739.61 mAhg ^-1和 397.58 mAhg ^-1，显着高于石墨、TiO ₂, h-AlN 和许多其他二维材料。h-AlC 单层上的锂离子和钠离子的可靠扩散势垒分别为 0.78 eV 和 0.41 eV，表明其具有良好的扩散性。开路电压 (OCV) 值适中，低于 TiO ₂等传统负极材料。我们的结果表明，h-AlC 单层可以成为锂离子电池 (LIB) 和钠离子电池的良好主体材料(NIB) 应用程序。因此，目前对 h-AlC 单层的潜在阳极应用的研究对于未来关于 LIB 和 NIB 的锂和钠存储机制的实验工作是富有成效的。