Potential of silicon and carbon nanocages (C38, F-C38, Cl-C38, Si38, F-Si38, Cl-Si38) as anode materials in Li-ion battery and Mg-ion battery

Abstract

The potential of various nanocages in metal-ion batteries are examined to propose novel materials with higher efficiency. The gap energy (EHLG), cohesive energy (Ecohesive) and adsorption energy (Eadsorption) of C38, F-C38, Cl-C38, Si38, F-Si38 and Cl-Si38 nanocages are calculated by theoretical methods. The interaction energy (Einteraction), cell voltage (Vcell) and theoretical capacity (Ctheory) of C38, F-C38, Cl-C38, Si38, F-Si38, Cl-Si38 nanocages in Li-ion batteries and Mg-ion batteries are calculated in gas phase and water. Results shown that the attaching of F and Cl can increase the Ecohesive and stability of carbon and silicon nanocages. The silicon nanocages in Mg-ion battery and Li-ion battery have higher Vcell and Ctheory than corresponding carbon nanocages. The Mg-ion batteries have higher Vcell and Ctheory values than Li-ion batteries. Results shown that F and Cl attached to silicon nanocages (F-Si38 and Cl-Si38) have the highest Vcell and Ctheory values in gas phase and water.