B、N掺杂对钠在石墨烯上吸附性能的影响

发布时间：2018-08-04 09:32

【摘要】：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 e V,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.
[Abstract]:The adsorption behavior of intrinsic graphene and defective graphene to Na atom was studied by using the first principle method based on density functional theory. Three kinds of graphene were studied in this paper: graphene doped with intrinsic graphene B and graphene doped with N. The results show that the adsorption energy and charge density of N-doped graphene and B doped graphene are higher than those of intrinsic graphene. The adsorption energy of graphene doped with B on Na atom is -1.93 EV, which is about 2.7 times of that of intrinsic graphene atom. Compared with the intrinsic graphene, the adsorption energy of N-doped graphene on Na atom is obviously increased. The calculation results of density of states show that there is orbital hybridization between Na atom and B atom in B doped graphene, but there is no orbital hybridization in intrinsic graphene and N doped graphene. The adsorption capacity of B doped graphene on Na atom is 3. Compared with the intrinsic graphene, it is much higher. Therefore, B-doped graphene is expected to become a new sodium storage material.
【作者单位】：山西大同大学机电工程学院;
【基金】：国家自然科学基金(50972014,51072024,51132002,51372282) 大同市科技基础条件平台建设项目(2016141,2017159) 大同市工业重点研发计划项目(2017014)
【分类号】：O469

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