A DFT Computational Modelling for Organic Aromatic Based Compounds As an Electrode for Na+ Ion Batteries

With the growing demand for energy storage systems, relying solely on lithium-ion batteries is not a sustainable solution because of limited disposal and recycle systems. It is necessary to explore alternative battery technologies that are cost-effective and can be produced with ease. To fulfill the energy storage demands of the future, our focus is on investigating the potential of 3-BROMOCATECHOL and pyridine as electrode materials for sodium-ion batteries. 3-BROMOCATECHOL and pyridine possess properties that make them suitable anode materials for bio-batteries, lithium-ion batteries, and sodium-ion batteries, such as low cost, ease of synthesis, stability, and ability to undergo charge-discharge cycles. This study examined the suitability of 3-BROMOCATECHOL and pyridine as electrode materials for sodium-ion batteries by evaluating their bond lengths, adsorption energies, HOMO, LUMO, and HLG energies. The results indicate that both materials exhibit favorable adsorption energies and stable Na-ion adsorption. Specifically, the adsorption energy of sodium in 3-BROMOCATECHOL ranges from 21.62 eV to 30.07 eV, while that of pyridine is 16.53 eV. The calculated bond lengths suggest stable Na-ion adsorption on both materials. The electronic properties, including HOMO, LUMO, and HLG energies, were also found to be suitable for efficient electron transfer during battery operation. Overall, these findings provide valuable insights into the electrochemical properties of 3-BROMOCATECHOL and pyridine and their potential as electrode materials for sodium-ion batteries.