American Journal of Applied Chemistry, Journal Year: 2024, Volume and Issue: 12(6), P. 135 - 148

Published: Dec. 12, 2024

Organic inhibitors are crucial for preserving metals from corrosion in acidic environments. In this regard, the methyl 4-(((1-H benzo[d]imidazol-2-yl)methyl)thio)methyl)benzoate (M-41HBI-2MTMB) was synthesized and investigated as an eco-friendly inhibitor aluminum a molar nitric acid solution (1 M HNO<sub>3</sub>). The gravimetric technique used to study inhibitory properties of molecule, density functional theory (DFT) conducted elucidate inhibition mechanism. experimental data indicated that M-41HBI-2MTMB reduced metal with significant efficiency. increased increase concentration reaching efficiency 98.5% at 5.10<sup>-3</sup> M, temperature 298 K. Adsorption isotherms thermodynamic parameters were studied interactions between surface. adsorbed spontaneously onto surface following Villamil model (modified Langmuir isotherm). Additionally, Gibbs free energy less than - 40 kJ.mol<sup>-1</sup> negative value enthalpy adsorption suggested mixed-type predominance physical interactions. theoretical findings DFT calculations revealed positive fraction electrons transferred (<i>ΔN = 0.247 eV</i>), high electrophilicity index (<i>ω 3.807 eV</i>) well low gap (<i>ΔE 4.478 showing favorable its environment. active sites molecule highlighted level carbon atoms, mechanism proposed.

Language: Английский