基于密度泛函理论的第一性原理方法，研究了Li在本征石墨烯及BC3、C3 N表面的吸附和迁移行为。与本征石墨烯相比，硼掺杂浓度为25％（原子分数）时提高了L i的吸附能，而氮掺杂浓度为25％（原子分数）时减弱了Li的吸附能，这归因于掺杂物种具有不同的电子结构。通过N EB方法计算了L i在本征石墨烯、BC3、C3 N表面的迁移，结果表明，相比于本征石墨烯，硼掺杂浓度为25％（原子分数）的石墨烯减弱了L i的扩散，而氮掺杂浓度为25％（原子分数）的石墨烯促进了Li的扩散。
The adsorption and diffusion behavior of Li particle on pristine graphene ,BC3 and C3 N surface had been calculated through the first principle method .Compared with pristine graphene ,boron‐doping concentra‐tion for 25% (atom fraction) significantly enhances the adsorbing energy of Li ,w hereas the adsorbing energy of Li was slightly weakened when nitrogen‐doping concentration for 25% (atom fraction) ,which should be attrib‐uted to the different electronic structures that doping has .The diffusion of Li on graphene ,BC3 ,C3 N surface was also computed through nudged elastic band method ,and the results revealed that compared to pristine gra‐phene ,boron‐doping concentration for 25% (atom fraction) weakened the diffusion of Li ,nitrogen‐doping con‐centration for 25% (atom fraction) promote the diffusion of Li .
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