Rechargeable aluminum-ion batteries draw attention in the energy storage system because of their massive gravimetric and volumetric capacities at low cost due to high abundance of raw materials. However, the suitability of positive electrode materials remains a challenge in battery development. Bilayer graphene has unique characteristics and is expected to be a good candidate for electrodes based on the lithium- and sodium-ion batteries. Furthermore, the presence of defects in graphene enhances the interaction between ion and graphene layers. We used density functional theory calculations to investigate the effects of intrinsic defects on aluminum-ion battery performance. The binding energy and interlayer distance for the pristine, defective bilayer graphene after AlCl₄ intercalation ranged from −1.74 to −2.30 eV and 8.847 to 8.877 Å, respectively. We found that a high concentration of the vacancy carbon in the graphene layer will improve the working voltage of the battery meanwhile existing of the Stone Wales defect caused lacking in battery properties. AlCl₄ intercalated in the pristine and defective bilayer graphene exhibited metallic characteristics according to the density of states. The stone-wales defects in the bilayer graphene could enhance the energy charge transfer. However, the AlCl₄ diffusivity rate in the divacant graphene was faster than that in pristine and stone wales bilayer graphene. The diffusivity rate calculated was 8.81 × 10⁻⁰⁶, 8.07 × 10⁻⁰⁶ and 1.03 × 10⁻⁰⁵ cm²/s, accordingly. These theoretical investigations provide new insights into defect control in carbon materials to enhance aluminum-ion battery performance.

可充电的铝离子电池由于其大量的重量和体积容量而以高的原材料价格吸引了人们的注意力，从而引起了能量存储系统的关注。然而，正极材料的适用性在电池开发中仍然是一个挑战。双层石墨烯具有独特的特性，有望成为基于锂离子和钠离子电池的电极的理想选择。此外，石墨烯中缺陷的存在增强了离子层与石墨烯层之间的相互作用。我们使用密度泛函理论计算来研究固有缺陷对铝离子电池性能的影响。AlCl ₄后原始的，有缺陷的双层石墨烯的结合能和层间距离插层范围分别为-1.74至-2.30 eV和8.847至8.877Å。我们发现，石墨烯层中高浓度的空位碳将改善电池的工作电压，同时存在存在的石威尔士缺陷，导致电池性能不足。插在原始的和有缺陷的双层石墨烯中的AlCl ₄根据状态密度表现出金属特性。双层石墨烯中的威尔士缺陷可以增强能量转移。然而，双空石墨烯中的AlCl ₄扩散速率比原始和石威尔双层石墨烯中的快。计算得出的扩散率为8.81×10 ^-06，8.07 ×10 ^-06和1.03×10 ^-05cm ² / s。这些理论研究为碳材料的缺陷控制提供了新的见解，以提高铝离子电池的性能。