Designing and investigating electronic states of porphyrin Schiff bases nanoflakes, cathode materials for K+ - batteries

Abstract

Identifying new electrode materials for K-ion batteries (KIBs) is still difficult since battery technology lacks an effective high-throughput screening approach. The durability, affordability, safety, and resemblance to Li-ion batteries of KIBs have garnered them tremendous attention. Porphyrin-based materials have become attractive options because of their generous surface area and advantageous photo-physical characteristics. As effective cathodic materials for KIBs, porphyrin Schiff base nanostructures (SBNs) are suggested in this work. Our goal was to improve Potassium-ion doped porphyrin derivatives by using Density Functional Theory (DFT) with the Gaussian 09 program with a B3LYP/6-31G(d) basis set. We also calculated important electronic parameters such as the band gap, electrophilicity, chemical potential, and frontier orbitals (HOMO and LUMO). The determined HOMO-LUMO gaps for compounds 1 to 4 were 2.97, 1.52, 1.38, and 1.36 respectively. The computed gaps indicate that the reactivity of the compounds increases from 1 to 4, whereas the stability decreases from 1 to 4.

Based on these computational observations, it is expected that this theoretical analysis will provide a basis for future researchers to explore the practical applications of these compounds through experimentation.