钠原子在二维碳材料上的吸附、迁移和存储

Adsorption, Migration and Storage of SodiumAtoms on Two-Dimensional Carbon Materials

基于密度泛函理论的第一性原理计算方法研究碱金属钠原子在二维碳材料M-石墨烯上的吸附、迁移和存储.计算结果表明,钠原子在M-石墨烯上吸附的最佳位点为M-石墨烯的7环中心,M-石墨烯具有迁移势垒低、存储容量大、平均开路电压值低的特性.因此,M-石墨烯可作为钠电池的负极材料.

Based on the first-principles calculation method of density functional theory,we studied the adsorption,migration and storage of alkali metal sodium atoms on two-dime nsional carbon materials—M-graphene.The calculation results show that the best adsorption site of sodium atom is the center of seven-rings in M-graphene,which has the characteristics of low migration potential barrier,large storage capacity and low average open-circuit voltage.Therefore,M-graphene can be used as an anode material for Na-ion batteries.