Cheng Zishuang, Zhang Xiaoming, Zhang Hui, Gao Jianbo, Liu Heyan, Yu Xiao, Dai Xuefang, Liu Guodong, Chen Guifeng
State Key Laboratory of Reliability and Intelligence of Electrical Equipment, Hebei University of Technology, Tianjin 300130, China.
Phys Chem Chem Phys. 2021 Sep 14;23(34):18770-18776. doi: 10.1039/d1cp02508b. Epub 2021 Aug 19.
Two-dimensional (2-D) materials, especially carbon allotropes, have larger storage capacity and faster diffusion rate due to their unique structures and are usually used in ion batteries. Recently, a new stable two-dimensional carbon allotrope, namely PAI-graphene, was reported by first-principles calculations. Due to its lightweight and multiple-ring structure, great stability and excellent properties, here, we theoretically reveal the excellent performance of PAI-graphene as an anode material for Li-/Na-ion batteries. Our results show that PAI-graphene has intrinsic metallicity before and after adsorption of Li/Na, which ensures that it has good conductivity when working as an electrode material. In addition, PAI-graphene exhibits quite low open circuit voltage (0.342-0.190 V for Li, 0.339-0.233 V for Na) and diffusion barrier (0.34 eV for Li, 0.17 eV for Na), which indicates its superiority as an anode material. Most noteworthily, the Na storage capacity of PAI-graphene is up to 1674 mA h g, which is much higher than that of most 2-D anode materials. Thus, we believe that PAI-graphene can be an outstanding anode material with outstanding performance.
二维（2-D）材料，尤其是碳的同素异形体，由于其独特的结构而具有更大的存储容量和更快的扩散速率，通常用于离子电池。最近，通过第一性原理计算报道了一种新的稳定二维碳同素异形体，即PAI-石墨烯。由于其轻质和多环结构、高稳定性以及优异的性能，在此，我们从理论上揭示了PAI-石墨烯作为锂/钠离子电池负极材料的优异性能。我们的结果表明，PAI-石墨烯在吸附锂/钠前后具有本征金属性，这确保了其作为电极材料工作时具有良好的导电性。此外，PAI-石墨烯表现出相当低的开路电压（锂为0.342 - 0.190 V，钠为0.339 - 0.233 V）和扩散势垒（锂为0.34 eV，钠为0.17 eV），这表明其作为负极材料的优越性。最值得注意的是，PAI-石墨烯的钠存储容量高达1674 mA h g，远高于大多数二维负极材料。因此，我们认为PAI-石墨烯可以成为一种性能卓越的负极材料。
