Hankel Marlies, Searles Debra J
Australian Institute for Bioengineering and Nanotechnology, The University of Queensland, Brisbane, QLD 4072, Australia.
Phys Chem Chem Phys. 2016 Jun 7;18(21):14205-15. doi: 10.1039/c5cp07356a. Epub 2016 Mar 16.
We present results of density functional theory calculations on the lithium (Li) ion storage capacity of three different two dimensional porous graphene-like membranes. The graphitic carbon nitride membrane, g-CN, is found to have a large Li storage capacity of at least 813 mA h g(-1) (LiCN). However, it is also found that the Li interacts very strongly with the membrane indicating that this is most likely irreversible. According to the calculations, graphenylene or biphenylene carbon (BPC) has a storage capacity of 487 mA h g(-1) (Li1.5C6) which is higher than that for graphite. We also find that Li is very mobile on these materials and does not interact as strongly with the membrane making it a more suitable anode material. Inorganic graphenylene, which is a boron nitride analog of graphenylene, shows very low binding energies, much lower than the cohesive energy of lithium, and it appears to be unsuitable as an anode material for lithium ion batteries. We discuss how charge transfer leads to the very different behaviour observed in these three similar materials.
我们展示了关于三种不同的二维多孔类石墨烯膜的锂离子存储容量的密度泛函理论计算结果。发现石墨相氮化碳膜（g-CN）具有至少813 mA h g⁻¹（LiCN）的大锂离子存储容量。然而，还发现锂与该膜相互作用非常强烈，这表明这很可能是不可逆的。根据计算，亚苯基或联亚苯基碳（BPC）具有487 mA h g⁻¹（Li₁.₅C₆）的存储容量，高于石墨的存储容量。我们还发现锂在这些材料上非常易移动，并且与膜的相互作用不强，这使其成为更合适的负极材料。无机亚苯基是亚苯基的氮化硼类似物，显示出非常低的结合能，远低于锂的内聚能，并且它似乎不适合作为锂离子电池的负极材料。我们讨论了电荷转移如何导致在这三种相似材料中观察到的非常不同的行为。
