Open AccessPhytoconstituents of Methanolic Extract of Fenugreek Seeds as a Green Corrosion Inhibitor of Metals (Fe, Al and Cu)
Author(s) -
Ghassab M. Al-Mazaideh
Publication year - 2021
Publication title -
jordanian journal of engineering and chemical industries
Language(s) - English
Resource type - Journals
eISSN - 2617-720X
pISSN - 2616-9584
DOI - 10.48103/jjeci432021
Subject(s) - electrophile , corrosion , metal , adsorption , carboxylate , chemistry , molecule , density functional theory , corrosion inhibitor , inorganic chemistry , gibbs free energy , quantum chemical , computational chemistry , nuclear chemistry , stereochemistry , organic chemistry , catalysis , thermodynamics , physics
DFT calculations were carried out on significant Fenugreek seed compounds (1-Methylpyridinium-3-carboxylate MPC, Apigenin-8-C-glucoseACG, and 2-Isobutyl-3-methoxypyrazine IBMP) as a green source of ecologically friendly Fe, Al, and Cu metal corrosion inhibitors. Completegeometry optimizations were performed by DFT-B3LYP/6-31G* to determine any relationship between the chemical structure and corrosioninhibition, mostly on metals' surfaces. Global computational parameters of the inhibitors and thermodynamic Gibbs process of adsorption of metalswere calculated and used to evaluate each corrosion inhibitor's performance. Our findings showed that MPC has the maximum anti-corrosionefficiency across all molecules with a physical adsorption mechanism. It exhibited significant inhibition efficiency with Cu when compared with Feand Al, based on the highest electrophilicity index (ω) values compared to other inhibitors and its impact on metals in the following manner:Cu>Fe>Al. In regards, the range of inhibitors increased by the following order: IBMP>ACG>MPC. Remarkable corrosion inhibition of MPC isdemonstrated by its unique high electrophilicity, softness (σ), and lowest ∆Egap on the metal surface. These outcomes are close to the experimental