Evaluating novel piperazine derivatives as aluminum corrosion inhibitor: a computational study

Abstract

Purpose The aim of this study is to evaluate the corrosion inhibitory properties of three piperazine derivatives – Ethyl 5-(piperazine-1-yl) benzofuran-2-carboxylate (EPBC), 5-[4–(1-tert-butoxyethenyl) piperazin-1-yl]-1-benzofuran-2-carboxamide (BBPC) and Tert-butyl-4–(2-(ethoxycarbonyl)benzofuran-5-yl)-piperazine-1-carboxylate (TBPC) – on Al surfaces in the presence of hydrochloric acid (HCl). The research uses density functional theory (DFT) and molecular dynamics simulations to explore the effectiveness of these derivatives as corrosion inhibitors and to understand their adsorption behavior at the molecular level. Design/methodology/approach This study uses a computational approach using DFT at various levels (B3LYP/6–31+G(d,p), B3LYP/6–311+G(d,p), WB97XD/DGDZVP) to calculate essential quantum chemical parameters such as energy gap (ΔE), ionization energy (I), absolute electronegativity (χ), electron affinity (E), dipole moment (µ), absolute softness (s), fraction of electron transferred (ΔN) and absolute hardness (η). The Fukui function and local softness indices are used to assess the sites for electrophilic and nucleophilic attacks on the inhibitors. Molecular dynamics simulations are performed to analyze the adsorption behavior of these derivatives on the Al (110) surface using the adsorption locator method. Theoretical methods like DFT provide quantum chemical parameters, explaining inhibitor reactivity, whereas molecular dynamics simulate adsorption behavior on Al (110), both supporting and correlating with experimental inhibition efficiency trends. Findings This study demonstrates that all three piperazine derivatives exhibit strong adsorption on the Al surface, with high adsorption energies, good solubility and low toxicity, making them effective corrosion inhibitors in acidic environments. Among the three, TBPC showed superior inhibitory performance, particularly in the presence of HCl, due to its optimal electronic properties and stable adsorption on the Al (1 1 0) surface. Originality/value This research contributes to the field by combining DFT calculations and molecular dynamic simulations to evaluate the corrosion inhibition potential of piperazine derivatives comprehensively. This work advances the understanding of the adsorption mechanisms of organic inhibitors on metal surfaces and offers a detailed quantum chemical and adsorption behavior analysis.