Halides (Cl, F, and Br) encapsulated Ga12As12 nanocages used to improve the cell voltage for enhanced battery performance.

New and better materials with high energy density are of great concern to researchers. Therefore, the design and modeling of these materials is a growing area of research. In this study, DFT investigations have been carried out to enhance the cell voltage of metal-ion batteries (Li, Be, Na, Mg, K, and Ca-ion batteries) via endohedral encapsulation of halide ions inside gallium arsenide nanocages (Ga 12 As 12). During their application as anode electrodes in metal-ion batteries, the pure and halide encapsulated Ga 12 As 12 surfaces were studied. In order to investigate the effect of neutral and ionic interactions on the electrochemical and geometric properties, the binding energy (E ads) and quantum descriptors of the M/M+ ions in the Ga 12 As 12 nanocage have been studied. Cell voltages of 0.10, 5.94, 0.14, 3.43, 0.66, and 1.97 V for pure Ga 12 As 12 were obtained. Due to encapsulation, the change in the Gibbs free energy is ultimately increased and thereby, the cell voltage is enhanced for X-Ga 12 As 12 (X = F, Cl and Br) with the maximum increment from 5.94 V to 7.79, 7.57, and 7.55 V observed in Be/F@Ga 12 As 12 , Be/Cl@Ga 12 As 12 ,and Be/Br@Ga 12 As 12 , respectively. In addition, relatively greater cell voltages were obtained using Mg/F@Ga 12 As 12 , Mg/Cl@Ga 12 As 12 , and Mg/Br@Ga 12 As 12 with cell voltages of 6.78, 6.75, and 6.73 V respectively. F−ion encapsulation exhibits better performance than Cl− and Br− ions. The Gibbs free energy (ΔG) and cell voltage (V Cell) were also found to be significantly increased for alkali-earth metals when compared to alkali metals. This study provides conclusive scientific evidence that endohedral halide encapsulated Ga 12 As 12 nanocages are excellent for Li, Be, Na, Mg, K, and Ca-ion batteries, especially Be, Mg, and Ca-ion batteries. Hence, they can be employed in coupling future metal-ion batteries used in hybrid electric vehicles, portable electronics, computer electronics, etc. • DFT studies of GaAs nanoclusters for solar cell application. • Enhancing the cell voltage by encapsulation with halide ions. • Alkali metals exhibited stronger binding energies than alkali-earth metals. • Sterling ΔG and cell voltage (V Cell) were observed for the alkali-earth metals. • Endohedral encapsulation of Ga 12 As 12 with halide enhanced the V cell towards Li, Be, Na, Mg, K and Ca-ion batteries. [ABSTRACT FROM AUTHOR]