The development of anode materials for ultra-high energy storage is an important topic for high-performance Li/Na ion batteries (LIBs/NIBs). Here, we propose AlB monolayer as a novel anode material for LIBs/NIBs by first principles calculations. The AlB monolayer has excellent kinetic and thermodynamic stability. Most importantly, the AlB monolayer is very promising for synthesis and we provide a synthetic idea. Both sides of the monolayer can be lithiated/sodified to give AlBLi and AlBNa with storage capacities of 3053.3 mA h g and 1526.6 mA h g, respectively. In addition, AlB monolayer has low values of open-circuit voltage and diffusion barrier, which is required for anode materials. These calculations show that AlB monolayer is one of the very few excellent ultra-high energy storage LIBs/NIBs anode materials found to date.

中文翻译：

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二维 AlB4 作为高性能锂/钠离子电池负极材料

超高能量存储负极材料的开发是高性能锂/钠离子电池（LIB/NIB）的一个重要课题。在这里，我们通过第一原理计算提出 AlB 单层作为 LIB/NIB 的新型阳极材料。 AlB单层具有优异的动力学和热力学稳定性。最重要的是，AlB单层的合成非常有前景，我们提供了一种合成思路。单层的两侧都可以锂化/固化，得到存储容量分别为3053.3 mAh g和1526.6 mAh g的AlBLi和AlBNa。此外，AlB单层具有较低的开路电压和扩散势垒值，这是负极材料所需的。这些计算表明，AlB 单层是迄今为止发现的极少数优异的超高储能 LIB/NIB 负极材料之一。