Electrochemical properties of endohedral halide (F−, Cl− and Br−) encapsulated Mg12O12 nanocage for metal-ion batteries

• Published in: Inorganic chemistry communications 2023-11, Vol.157, p.111359, Article 111359
• Main Authors: Duraisamy, Parimala devi, Prince Makarios Paul, S, Gopalan, Praveena, Angamuthu, Abiram
• Format: Article
• Language: English
• Subjects: Batteries; Cell voltage; DFT; Halide; Mg12O12; Nanocage
• ISSN: 1387-7003; 1879-0259
• DOI: 10.1016/j.inoche.2023.111359

[Display omitted] •The DFT-D3 method was used to investigate the potential use of halide (F−, Cl−, and Br−) encapsulated Mg12O12 nanocage as anode in MIBs.•The SIBs have higher Vcell and better performance than LIBs and KIBs.•The endohedral halogen encapsulation enhances the Vcell of examined metal-ion batteries.•F−@Mg12O12 has the best performance in SIBs and can be proposed as a new anode electrode. Metal-ion batteries (MIBs) offer great potential for energy storage applications due to their advantageous features such as high energy density and environmental friendliness. Nevertheless, there is a need to investigate electrode materials that possess attributes like substantial capacity, rapid charge and discharge capabilities, stable performance over numerous cycles, and cost-effectiveness. In this context, the effectiveness of pristine and halide (F−, Cl− and Br−) encapsulated Mg12O12 nanocages are systematically examined and employed as anode materials for metal-ion batteries. Using dispersion corrected density functional theory (DFT-D3), the electrochemical performance of the nanocages in the presence and absence of halide were investigated. The oxygen atom of Mg12O12 nanocages prefers to adsorb on M/M+ (M = Li, Na, and K). The results show that, on comparison to neutral metal, cationic metal have stronger interaction for both pristine and halide encapsulated nanocages. The computed Gibbs free energy of the cell (ΔGcell) and cell voltage (Vcell) of pristine Mg12O12 adsorption of alkali metals for MIBs are found to be in the range of −13.18 to −38.91 kcal/mol and 0.57 to 1.69 V respectively. Endohedral encapsulation of the halide into the nanocages significantly increased the Gibbs free energy, which subsequently enhanced the cell voltage of the nanocages. The findings imply that Mg12O12 nanocage with halide encapsulation acts as an effective anode material for MIBs with profound performance. The outcomes of this investigation pave the way for the development of novel approaches in designing both pristine and halide (F−, Cl−, and Br−) encapsulated Mg12O12 nanocages as anodes, thereby facilitating their practical utilization in metal-ion batteries.