Na在B掺杂的空位石墨烯上吸附性能的第一性原理研究
Adsorption of Na on B-doped vacancy graphene: A first-principles study

摘要：采用基于密度泛函理论的第一性原理方法，研究了本征石墨烯和B掺杂的空位石墨烯吸附Na原子的电荷密度、吸附能、态密度、储存量以及电极电压。结果表明，两种石墨烯中，Na原子的最佳吸附位置都是H位。B掺杂的空位石墨烯对Na原子的吸附能是-2.08 eV，比本征石墨烯对Na原子的吸附能（-0.71 eV）低很多。B掺杂的空位石墨烯中Na原子与B原子发生轨道杂化，本征石墨烯中没有杂化现象。B掺杂的空位石墨烯能够吸附12个Na原子，较本征石墨烯多。因此，B掺杂的空位石墨烯更适合储钠。
Abstract: By using the first-principles pseudo-potential plane-wave method based on the density function theory, the charge densities, adsorption energies, densities of states and storage capacities of Na atoms on pristine graphene and B-doped vacancy graphene are investigated. The results indicate that the most stable sites are H site in the two graphenes. The adsorption energy of Na atom on B-doped vacancy graphene is -2.08 eV, which is lower than that of Na atom on the pristine graphene. The orbital hybridizations can be observed in the B-doped vacancy graphene, while there is no orbital hybridization in the pristine graphene. The B-doped vacancy graphene can adsorb up to twelve Na atoms, which is more than that of Na atom on the pristine graphene. This work demonstrates that B-doped vacancy graphene is more suitable for storing sodium.