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

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Abstract

In this work, we have theoretically investigated the adsorption of Na and Na+ ions on Ga12N12, Ga12P12, and Ga12As12 nanocages as anode materials for sodium-ion batteries (SIBs) using density functional theory (DFT). The geometrical parameters, interaction energy (Eint), 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/Ga12N12 nanocage. Additionally, higher interaction energy of − 57.99 kcal/mol is observed for Na+/Ga12N12 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 (Vcell) on comparison with the bare nanocage of SIBs. The overall analysis illustrates that fluorine encapsulated Na/Ga12N12 has more Vcell than chlorine and bromine.

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Acknowledgements

The authors are sincerely thankful to “Bioinformatics resources and applications facility (BRAF), C-DAC, Pune” for providing the computational facilities for this work. Also, we acknowledge the workstation support from Computer Technology Centre (CTC) at KITS.

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Authors and Affiliations

  1. Department of Physics, Karunya Institute of Technology and Sciences, Coimbatore, Tamil Nadu, India

    Parimala Devi Duraisamy, S. Prince Makarios Paul & Abiram Angamuthu

  2. Department of Physics, PSGR Krishnammal College for Women, Coimbatore, Tamil Nadu, India

    Praveena Gopalan

  3. Department of Physics and International Research Centre, Kalasalingam Academy of Research and Education (Deemed to be University), Krishnankoil, India

    Selvarengan Paranthaman

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  1. Parimala Devi Duraisamy
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Duraisamy, P.D., Paul, S.P.M., Gopalan, P. et al. A DFT Study of Halogen (F−, Cl−, and Br−) Encapsulated Ga12X12 (X = N, P, and As) Nanocages for Sodium-Ion Batteries. J Inorg Organomet Polym 32, 4173–4185 (2022). https://doi.org/10.1007/s10904-022-02425-7

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