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

Abstract

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 (Ga12As12). During their application as anode electrodes in metal-ion batteries, the pure and halide encapsulated Ga12As12 surfaces were studied. In order to investigate the effect of neutral and ionic interactions on the electrochemical and geometric properties, the binding energy (Eads) and quantum descriptors of the M/M+ ions in the Ga12As12 nanocage have been studied. Cell voltages of 0.10, 5.94, 0.14, 3.43, 0.66, and 1.97 V for pure Ga12As12 were obtained. Due to encapsulation, the change in the Gibbs free energy is ultimately increased and thereby, the cell voltage is enhanced for X-Ga12As12 (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@Ga12As12, Be/Cl@Ga12As12,and Be/Br@Ga12As12, respectively. In addition, relatively greater cell voltages were obtained using Mg/F@Ga12As12, Mg/Cl@Ga12As12, and Mg/Br@Ga12As12 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 (VCell) 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 Ga12As12 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.