氧掺杂对钠在石墨烯上吸附性能的影响

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(P-graphene)和氧掺杂的石墨烯(O-graphene)吸附钠原子的吸附能、电荷密度、态密度以及储存量.结果表明,两种石墨烯中,钠原子的最佳吸附位置都是H位. O-graphene对钠原子的吸附能是-4.347 eV,比P-graphene对钠原子的吸附能(-0.71 eV)低很多. O-graphene中钠原子与氧原子和碳原子发生轨道杂化,P-graphene中没有杂化现象. O-graphene能够吸附10个钠原子,较P-graphene多.因此,O-graphene更适合储钠.

Effect of oxygen doping on the adsorption of Na on graphene

Abstract: By using the first-principles pseudo-potential plane-wave method based on the density function theory, the adsorption energies, charge density, density of states and storage capacities of Na atoms on P-graphene and O-graphene are investigated. The results indicate that the most stable sites are H site in two types of graphenes. The adsorption energy of Na atom on O-graphene is -4.347 eV, which is lower than that of Na atom on the P-graphene. The orbital hybridizations can be observed in the O-graphene, while there is no orbital hybridization in the P-graphene. The O-graphene can adsorb up to ten Na atoms, which is more than that of Na atom on the P-graphene. This work demonstrates that O-graphene is more suitable for storing sodium.