Templating Nanostructured Aromatic Based Materials as Possible Anode Electrodes for Na-ion Batteries: A Computational DFT Approach

Due to their widespread availability and lower costs Na-ion batteries have grabbed attention as a promising substitute for lithium-ion batteries. In this paper, we delve into a computational investigation of the potential use of 2,4-Chloronitrotoluene and pyrazine as electrode materials for SIBs. We utilized Density Functional Theory (DFT) calculations to examine their properties and suitability for energy storage applications. Adsorption energies, highest occupied molecular orbital, lowest unoccupied molecular orbital, HLG energies, total energies, and bond lengths were computed using computational theories for aromatic compounds. This computation is based here on the DFT and computational engineering modelling approach. The results indicate that both 2,4-chloronitrotoluene and pyrazine exhibit favorable adsorption energies for Na-ion adsorption, indicating their potential as electrode materials. Furthermore, the investigation delved into the electronic properties of the materials. Notably, the analysis showed that the EHOMO, ELUMO, and EHLG are facilitative to the efficient transfer of electrons during the operation of the battery. Moreover, the computed bond lengths indicate that stable Na-ion adsorption can appear on both materials, further solidifying their potential for integration into the framework of Na-ion batteries. In essence, this study yields valuable insights into the electrochemical aspects of 2,4- chloronitrotoluene and pyrazine, highlighting their promising candidacy as electrode materials for SIBs.