Feasibility of halide (F−, Cl− and Br−) encapsulated Be12O12 nanocages as potential anode for metal-ion batteries – A DFT-D3 approach

In this study, the ability of Be12O12 nanocages as potential anode in lithium-ion batteries (LIBs), sodium-ion batteries (SIBs) and potassium-ion batteries (KIBs) was explored using dispersion corrected-density functional theory (DFT-D3). The impact of halide (F−, Cl− and Br−) encapsulation in Be12O12 nanocages are examined for metal-ion batteries (MIBs). The adsorption energy (Eads), geometrical and electrochemical properties of M/M+ (M = Li, Na and K) with Be12O12 nanocages are analysed. The result demonstrates that LIBs have higher cell voltage (Vcell) than its counterparts. In addition, F− encapsulation in Be12O12 has more Vcell value than the other considered nanocages. The calculated outcomes divulged that the Vcell value of adopted metal-ion batteries with halogens increases to 3.24 V and reach up to 4.84 V. To the best of our knowledge, we are the first to report the highest value of Vcell (4.84 V) in LIBs. Overall, we propose F−@Be12O12 nanocages as novel anode electrodes with the best performance in LIBs. Furthermore, the percentage of Hartree-Fock (HF) exchange of density functional was calculated for the systems and is identified that the Eads values increases with the increase in %HF exchange functional. [Display omitted] •Potential use of halide (F-, Cl- and Br-) encapsulated Be12O12 nanocage as anode in MIBs studied using DFT-D3 method.•The LIBs have higher Vcell and better performance than SIBs and KIBs•The halogen encapsulation increases the Vcell of examined metal-ion batteries.•F−@Be12O12 can be proposed as novel anode electrode with the best performance in LIBs.