DFT Analysis on Adipic Acid to Propel Creative Advancements in Supercapacitor Technology

The increasing dependence on non-renewable resources for energy storage has accelerated the development of supercapacitor technology, which is now essential to portable devices and electric cars because of its high-power density and quick charge/discharge speed. Optimized geometry, weak C-H‧‧‧O hydrogen bonding interactions inside methylene groups affect bond lengths, and the carboxylic group in adipic acid (ADPI) shortens bond lengths (C14–C15 and C4–C5). DFT simulations demonstrate a fair agreement to experimental data. According to vibrational studies, the O-H and C=O groups' vibrational frequencies are greatly influenced by the reactive hydrogen bonding displayed by the -COOH group in carboxylic acid derivatives. With theoretical values demonstrating significant PED contributions, these interactions reduce the O-H stretching frequency, which is seen as an O-H stretching band at 3405 cm⁻¹ in the FT-IR spectra. In ADPI, atoms interact with neighboring atoms' σ* orbitals (O2-C4), (O12-C14), (C4-C5), (C14-C15), (O1-C4), and (O11-C14) through lone pairs of electrons localized on O1 (LP2), O11 (LP2), O2 (LP1), and O12 (LP1); these interactions have fairly high stabilization values of 33.78, 33.78, 17.91, 17.91, 6.75, and 6.75 kcal/mol, accordingly. Redox peaks and increased specific capacitance with scan rate are revealed by cyclic voltammetry study of ADPI, suggesting efficient electron transport, improved charge storage, and encouraging prospects for electrochemical energy storage applications. ADPI's appropriateness for high-performance electrochemical applications such as supercapacitors is supported by its impedance analysis, which is displayed by a Nyquist plot with a decreased semicircle and a sharp low-frequency slope. This plot demonstrates effective electron transfer, ion diffusion, and capacitive behavior.