Density functional theory (DFT) as a powerful tool for designing new organic corrosion inhibitors. Part 1: an overview

IB Obot, DD Macdonald, ZM Gasem - Corrosion Science, 2015 - Elsevier
The use of computational chemistry as a tool in the design and development of organic
corrosion inhibitors has been greatly enhanced by the development of density functional …

Corrosion inhibition efficiency and quantum chemical studies of some organic compounds: theoretical evaluation

DM Mamand, HM Qadr - Corrosion Reviews, 2023 - degruyter.com
When most or all of the atoms on a single metal surface are oxidized, corrosion takes place,
causing damage to the whole surface. The effects of adsorption and corrosion inhibition on …

Theoretical studies of three triazole derivatives as corrosion inhibitors for mild steel in acidic medium

L Guo, S Zhu, S Zhang, Q He, W Li - Corrosion Science, 2014 - Elsevier
Corrosion inhibitive performance of 4-chloro-acetophenone-O-1′-(1′. 3′. 4′-triazolyl)-
metheneoxime (CATM), 4-fluoro-acetophenone-O-1′-(1′. 3′. 4′-triazolyl) …

Adsorption and corrosion inhibition of Osmanthus fragran leaves extract on carbon steel

L Li, X Zhang, J Lei, J He, S Zhang, F Pan - Corrosion Science, 2012 - Elsevier
The adsorption and corrosion inhibition of Osmanthus fragran leaves extract (OFLE) on C-
steel in hydrochloric acid was investigated by potentiodynamic polarisation, electrochemical …

Corrosion control of copper in nitric acid solutions using some amino acids–A combined experimental and theoretical study

KF Khaled - Corrosion Science, 2010 - Elsevier
Inhibition performance of three amino acids, namely l-methionine (MIT), l-methionine
sulfoxide (MITO) and l-methionine sulfone (MITO2), as corrosion-safe inhibitors for copper …

Adsorption and quantum chemical studies on the inhibition potentials of some thiosemicarbazides for the corrosion of mild steel in acidic medium

EE Ebenso, DA Isabirye, NO Eddy - International journal of molecular …, 2010 - mdpi.com
Three thiosemicarbazides, namely 2-(2-aminophenyl)-N phenylhydrazinecarbothioamide
(AP4PT), N, 2-diphenylhydrazinecarbothioamide (D4PT) and 2-(2-hydroxyphenyl)-N-phenyl …

Studies of iron corrosion inhibition using chemical, electrochemical and computer simulation techniques

KF Khaled - Electrochimica Acta, 2010 - Elsevier
The inhibitive action of some benzimidazole derivatives namely 2-(2-furanyl)-1H-
benzimidazole (FB), 2-(2-pyridyl) benzimidazole (PB) and 2-(4-thiazolyl) benzimidazole …

Computational, Monte Carlo simulation and experimental studies of some arylazotriazoles (AATR) and their copper complexes in corrosion inhibition process

LH Madkour, S Kaya, IB Obot - Journal of Molecular Liquids, 2018 - Elsevier
The inhibition properties of three synthesized 3-(-arylazo)-l, 2, 4-triazole (AATR) derivatives
were investigated for copper corrosion in aerated 0.5 M HNO 3 acid using potentiodynamic …

The synergistic inhibitive effect and some quantum chemical parameters of 2, 3-diaminonaphthalene and iodide ions on the hydrochloric acid corrosion of aluminium

IB Obot, NO Obi-Egbedi, SA Umoren - Corrosion Science, 2009 - Elsevier
The effect of iodide ions on the inhibitive performance of 2, 3-diaminonaphthalene (2, 3-
DAN) in 1M HCl for aluminium corrosion has been studied using hydrogen evolution …

Novel oxazole and imidazole based on 8-hydroxyquinoline as a corrosion inhibition of mild steel in HCl solution: insights from experimental and computational studies

M Rbaa, B Lakhrissi - Surfaces and Interfaces, 2019 - Elsevier
Hydrochloric acid pickling treatment is used to remove mill scales from mild steel (MS)
surface at diverse temperatures up to 328±5 K. In order to minimize the metal dissolution …