High-performance Fe–Al@BTC MOF for supercapacitor and antibacterial applications: experimental, DFT, and molecular docking studies

Abstract

A crystal, highly efficient, environmentally friendly, and low-cost metal-organic framework iron–aluminium-based metal–organic framework composed of Fe³⁺/Al³⁺ nodes coordinated with 1,3,5-benzenetricarboxylate (BTC) linkers (Fe–Al@BTC) was synthesized by the hydrothermal method. Photoelectrochemical properties of MOF were evaluated employing Mott-Schottky and EIS Measurements. Flat band potential and carrier density were 0.76 V and 1.3 × 1020 cm− 3. The measurements confirmed that Fe-Al@BTC is an n-type semiconductor. It exhibited promising electrochemical properties where charge transfer resistance and double-layer capacitance were observed at the electrode/electrolyte interface. Moreover, at a scan rate of 10 mV/s, the specific capacitance of Fe-Al@BTC MOF from cyclic voltammetry is 339.24 F/g. The structure BTC and MOF were optimized by DFT/ B3LYP 6-31G (d, p) to clarify their physical descriptor and identify their HOMO-LUMO band gap, which was more correlated with Physical and biological results. Furthermore, the antibacterial activity of Fe-Al @BTC was evaluated by optical density measurements and the cut plug method. It showed remarkable inhibition of bacterial growth by 100% at a concentration of 600 mg\L. Moreover, a molecular docking study of Fe-Al @BTC was performed to understand molecular interaction with Bacillus subtilis ATCC 6633 protein and its reactivity. Our results indicate that Fe-Al @BTC is a promising candidate for energy and environmental applications.