A DFT Study of Halogen (F−, Cl−, and Br−) Encapsulated Ga12X12 (X = N, P, and As) Nanocages for Sodium-Ion Batteries

• Published in: Journal of inorganic and organometallic polymers and materials 2022-11, Vol.32 (11), p.4173-4185
• Main Authors: Duraisamy, Parimala Devi, Paul, S. Prince Makarios, Gopalan, Praveena, Paranthaman, Selvarengan, Angamuthu, Abiram
• Format: Article
• Language: English
• Subjects: Anodes; Atomic properties; Batteries; Bromine; Chemistry; Chemistry and Materials Science; Chlorine; Density functional theory; Electrochemical analysis; Electrode materials; Encapsulation; Fluorine; Inorganic Chemistry; Molecular orbitals; Organic Chemistry; Parameters; Polymer Sciences; Sodium; Sodium-ion batteries
• ISSN: 1574-1443; 1574-1451
• DOI: 10.1007/s10904-022-02425-7

In this work, we have theoretically investigated the adsorption of Na and Na + ions on Ga 12 N 12 , Ga 12 P 12, and Ga 12 As 12 nanocages as anode materials for sodium-ion batteries (SIBs) using density functional theory (DFT). The geometrical parameters, interaction energy (E int ), frontier molecular orbitals (FMOs), and electrochemical properties of neutral and cationic Na with the nanocages were comprehensively examined. Based on the results, the structural parameter reveals that the Na atom binds strongly to N, P, and As atoms of the nanocages. Among the complexes, the smallest bond distance of 2.206 Å is noted for Na/Ga 12 N 12 nanocage. Additionally, higher interaction energy of − 57.99 kcal/mol is observed for Na + /Ga 12 N 12 and the FMOs analysis illustrates that Na + has more significant interaction than the neutral one. Furthermore, encapsulating the complexes with halide (F − , Cl − and Br − ) results in higher cell voltage (V cell ) on comparison with the bare nanocage of SIBs. The overall analysis illustrates that fluorine encapsulated Na/Ga 12 N 12 has more V cell than chlorine and bromine.