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Quantum chemical and experimental evaluation of the inhibitory action of two imidazole derivatives on mild steel corrosion in sulphuric acid medium

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TLDR
Electrochemical and computational calculations of adsorption and corrosion inhibition properties of two imidazole derivatives and quantum chemical calculations section of the study provides enough calculation and discussion on the relationship between corrosion inhibition and global reactivity descriptors.
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This article is published in Heliyon.The article was published on 2019-11-01 and is currently open access. It has received 84 citations till now. The article focuses on the topics: Corrosion.

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Electrochemical and theoretical insights on the adsorption and corrosion inhibition of novel pyridinium-derived ionic liquids for mild steel in 1 M HCl

TL;DR: In this paper, the performance of new synthesized ionic liquids derived from pyridine, namely: 1-ethyl-4-(2-(4-fluorobenzylidene)hydrazine carbonyl)pyridin-1-ium iodide (IPyrC2H5), and 1-butyl-4(2.4)-4-(1.5)-hexane-hexane (hexane)-hexadecane(hexane), were investigated against mild steel corrosion in 1-M HCl by using electrochemical methods
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Electrochemical, thermodynamic and theoretical studies of some imidazole derivatives compounds as acid corrosion inhibitors for mild steel

TL;DR: In this article, the authors investigated the corrosion inhibition in 1.0 m HCl on mid steel using two organic compounds, based on imidazole derivatives, namely 2-(1,4,5-triphenyl-1H-imidazol-2-yl) phenol (P1) and 3methoxy-4-methox-1, 4, 5-triangulated-1h-triphensyl- 1H-IMIDazol (2-IMI-2)-phenol(P2) phen
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Investigation of imidazole derivatives as corrosion inhibitors for mild steel in sulfuric acidic environment: experimental and theoretical studies

TL;DR: In this paper, the effect of three heterocyclic organic compounds derived from imidazole, namely 2-(1,4,5-triphenyl-1H-imidazol-2-yl)phenol (IM-OH), IM-OCH3, and IM-H, on the corrosion inhibition of mild steel in acidic medium H2SO4 05
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Chemically functionalized of 8-hydroxyquinoline derivatives as efficient corrosion inhibition for steel in 1.0 M HCl solution: Experimental and theoretical studies

TL;DR: In this article, the performance of two new organic compounds derived from quinolin-8-ol, namely, BMQ and DEMQ for mild steel in 1.0 m HCl solution was studied usingPotentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS).
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Poly(sodium acrylate) and Poly(acrylic acid sodium) as an eco-friendly corrosion inhibitor of mild steel in normal hydrochloric acid: experimental, spectroscopic and theoretical approach

TL;DR: In this paper, the anticorrosive performance of two acrylic polymers (PANa) and (PAA) on smild steel in the 0.1-M HCl medium was investigated using numerous techniques, such as weight loss, potentiodynamic polarization, electrochemical impedance spectroscopy (EIS), Scanning electron spectrograph (SEM), Energy-dispersive X-ray Analysis (EDAX), and DFT simulation.
References
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Density‐functional thermochemistry. III. The role of exact exchange

TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
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Density-functional theory of atoms and molecules

TL;DR: In this paper, a review of current studies in density functional theory and density matrix functional theory is presented, with special attention to the possible applications within chemistry, including the concept of an atom in a molecule, calculation of electronegativities from the Xα method, pressure, Gibbs-Duhem equation, Maxwell relations and stability conditions.
Journal ArticleDOI

Key issues related to modelling of internal corrosion of oil and gas pipelines - A review

TL;DR: The state-of-the-art in modelling of internal corrosion of oil and gas pipelines made from carbon steel is reviewed in this article, which covers the effects of: electrochemistry, water chemistry, formation of protective scales and scales, temperature, flow, steel, inhibition, water condensation, glycol/methanol and localized attack.
Journal ArticleDOI

Thermodynamic characterization of metal dissolution and inhibitor adsorption processes in mild steel/2,5-bis(n-thienyl)-1,3,4-thiadiazoles/hydrochloric acid system

TL;DR: In this article, the corrosion inhibition of mild steel in 1-M hydrochloric acid solution by some 2,5-bis n -thienyl)-1,3,4-thiadiazoles (n -TTH) has been studied in relation to the concentration of the inhibitors as well as the temperature using chemical (weight loss) and electrochemical (ac impedance and dc polarisation) techniques.
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