采用基于密度泛函理论的第一性原理方法,研究了本征石墨烯及缺陷石墨烯对Na原子的吸附行为.主要研究了三种石墨烯:本征石墨烯、B掺杂的石墨烯和N掺杂的石墨烯.结果表明,与本征石墨烯相比,B掺杂的石墨烯和N掺杂的石墨烯在吸附能、电荷密度、态密度和储钠量方面表现出很大的差异.B掺杂的石墨烯对Na原子的吸附能是-1.93 eV,约为本征石墨烯对Na原子吸附能的2.7倍;与本征石墨烯相比,N掺杂的石墨烯对Na原子的吸附能明显增大.态密度计算结果表明,Na原子与B掺杂的石墨烯中的B原子发生轨道杂化,而本征石墨烯和N掺杂的石墨烯中不存在轨道杂化现象.B掺杂的石墨烯对Na原子的吸附量是3个,与本征石墨烯相比显著提高.因此,B掺杂的石墨烯有望成为一种新型的储钠材料.%We investigate the adsorption properties of Na atoms on graphenes using the first-principles method of density functional theory combined with the pseudopotential approximation.Three types of graphenes have been mainly considered: intrinsic graphene, B-doped graphene and N-doped graphene.The results indicate that two types of graphenes, i.e.doped with B and N to replace C atoms, exhibit prodigious differences from the intrinsic graphene in terms of the adsorption energy, charge density, density of states and Na storage capacity on graphenes.The adsorption energy of Na on B-doped graphene is-1.93 eV, which is over 2.7 times that of Na on the intrinsic graphene, while the N-doped graphene has a higher adsorption energy than the intrinsic graphene.Moreover, the orbital hybridizations can be observed in the B-doped graphene, while there is no evidence of orbital hybridization in the intrinsic or N-doped graphenes.Each B atom can adsorb up to three Na atoms, which is larger than that of intrinsic and N-doped graphenes.Therefore, B-doped graphene is expected to be novel materials for storing Na.
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