Na在B掺杂的空位石墨烯上吸附性能的第一性原理研究

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(-0.71eV)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.

Adsorption of Na on B-doped vacancy graphene: A first-principles study

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.