Carbon and germanium nanocages as anode electrodes in sodium-ion and potassium-ion batteries.

Abstract

Here, the potential of C36, C48, and Ge48 nanocages as anodes of Na-ion battery (IB) and K-IB are investigated by DFT/M06-2X and DFT/B3LYP in gas and solvent. The EFormation and EGap of C36, C48, and Ge48 nanocages are investigated by theoretical methods. The vertical and adiabatic EA and IP of C36, C48, and Ge48 nanocages are examined in gas and solvent. The Ead of Na+ and K+ on inner and outer positions of C36, C48, and Ge48 nanocages are investigated. The Vcell and CTheory of C36, C48, and Ge48 as anodes of batteries are investigated. The results of this paper proposed the nano materials (C48 and Ge48 nanocage) as anodes of Na-IB and K-IB with higher CTheory and Vcell than graphene nanosheet.