The adsorption of Li ions on boron doped graphene was investigated using a first-principles method. Our results show that, as boron doping turns graphene into an electron-deficient system, more Li ions can be captured around boron doped centers than in pristine graphene. One boron atom doped into graphene (6C ring unit) can adsorb six Li ions, which indicates that boron doped graphene is an efficient Li-ion storage material for lithium batteries. Further investigations show that, under limited conditions, boron doped graphene (BC5) can form Li6BC5 compound after Li-ion adsorption, corresponding to a lithium storage capacity of 2271 mAh/g which is six times that of graphite.
展开▼
机译：采用第一性原理研究了锂离子在硼掺杂石墨烯上的吸附。我们的结果表明，当硼掺杂将石墨烯转变为电子缺陷系统时，与原始石墨烯相比，硼掺杂中心附近可以捕获更多的锂离子。掺杂到石墨烯中的一个硼原子（6C环单元）可以吸附六个Li离子，这表明掺杂硼的石墨烯是一种有效的锂电池锂离子存储材料。进一步的研究表明，在有限的条件下，掺硼的石墨烯（BC5）可以在锂离子吸附后形成Li6BC5化合物，对应的锂存储容量为2271 mAh / g，是石墨的六倍。
展开▼
