基于密度泛函理论(DFT)的第一性原理方法,对Li在本征石墨烯、BC7和C7N表面最稳定位置的吸附进行了结构优化,计算了本征石墨烯、BC7和C7N吸附Li前后的能带结构,态密度,电荷转移,差分电荷密度和结合能.结果表明,B掺杂浓度为12.5％(原子分数)时可显著提高石墨烯的Li吸附能,N掺杂浓度为12.5％(原子分数)时减弱了石墨烯的Li吸附能.吸附Li后的graphene-Li、BC7-Li和C7N-Li体系均显示出金属性,且Li与石墨烯、BC7和C7N体系间存在离子键和共价键的混合.
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