Australian Institute for Bioengineering and Nanotechnology and ‡School of Chemistry and Molecular Biosciences, The University of Queensland , Brisbane, QLD 4072, Australia.
ACS Appl Mater Interfaces. 2017 Jun 21;9(24):20577-20584. doi: 10.1021/acsami.7b04170. Epub 2017 Jun 8.
We present results of density functional theory calculations on the lithium (Li) ion storage capacity of biphenylene (BP) membrane and phagraphene (PhG) which are two-dimensional defected-graphene-like membranes. Both membranes show a larger capacity than graphene, LiC and LiC compared to LiC. We find that Li is very mobile on these materials and does not interact as strongly with the membranes. In the case of BP we also investigated the possible volume expansion on Li insertion. We find a 11% expansion, which is very similar to the one found in graphite. Our findings show that both membranes are suitable materials for lithium ion battery anodes.
我们呈现了二维缺陷石墨烯样膜双苯并菲（BP）膜和 PhG 中锂离子（Li）存储容量的密度泛函理论计算结果。与 LiC 和 Li相比，这两种膜的容量都比石墨烯大。我们发现 Li 在这些材料上非常活跃，与膜的相互作用也不强。在 BP 的情况下，我们还研究了 Li 插入时可能的体积膨胀。我们发现有 11%的膨胀，与石墨中的膨胀非常相似。我们的研究结果表明，这两种膜都是锂离子电池阳极的合适材料。
