scholarly journals An Experimental and Theoretical Investigation of the Efficacy of Pantoprazole as a Corrosion Inhibitor for Mild Steel in an Acidic Medium

Electrochem ◽  
2022 ◽  
Vol 3 (1) ◽  
pp. 28-41
Author(s):  
Avni Berisha
Keyword(s):  
Monte Carlo ◽  
Mild Steel ◽  
Corrosion Inhibition ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Inhibition Mechanism ◽  
Dynamic Simulations ◽  
Functional Theory ◽  
Sulfuric Acid Medium ◽  
The Relationship

The corrosion behavior of mild steel in a 1 M aqueous sulfuric acid medium in the presence and absence of the drug Pantoprazole was investigated using potentiodynamic polarization and quantum chemical calculations as well as Monte Carlo and molecular dynamic simulations. The potentiodynamic experiments indicated that this molecule, as a result of its adsorption on a mild steel surface, functioned as a mixed inhibitor. The goal of the study was to use theoretical calculations to acquire a better understanding of how inhibition works. The adsorption behavior of the examined compounds on the Fe (1 1 0) surface was calculated using a Monte Carlo simulation. Furthermore, the molecules were studied using density functional theory (DFT), especially the PBE functional, to determine the relationship between the molecular structure and the corrosion inhibition behavior of the chemical under research. The adsorption energies of Pantoprazole (in its three different protonation states) iron were calculated more precisely using molecular mechanics with periodic boundary conditions (PBC). The predicted theoretical parameters were found to be in agreement with the experimental data, which was a considerable help in understanding the corrosion inhibition mechanism displayed by this chemical.

scholarly journals Experimental, Monte Carlo and Molecular Dynamic Study on Corrosion Inhibition of Mild Steel by Pyridine Derivatives in Aqueous Perchloric Acid

Electrochem ◽  
2020 ◽  
Vol 1 (2) ◽  
pp. 188-199 ◽  
Author(s):  
Avni Berisha
Keyword(s):  
Monte Carlo ◽  
Mild Steel ◽  
Molecular Dynamic ◽  
Corrosion Inhibition ◽  
Perchloric Acid ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Inhibition Mechanism ◽  
Pyridine Derivatives ◽  
Aqueous Perchloric Acid

The corrosion of mild steel in aqueous perchloric acid solution was studied in the presence and absence of four different pyridine derivatives. Electrochemical measurements point out that these molecules inhibit the corrosion of mild steel by acting as mixed inhibitors. The adsorbed molecules act as a barrier that prevents the oxidation of the metal and the hydrogen evolution reaction at the mild steel surface. Molecular insights vis-à-vis the corrosion process were acquired by the use of Density Functional Theory (DFT), Molecular Dynamics, and Monte Carlo calculations. Monte Carlo and Molecular Dynamic simulation were used to understand at the molecular level the adsorption ability of the studied molecules onto Fe(110) surface. The experimental results and theoretical calculations provided important support for the understanding of the corrosion inhibition mechanism expressed by the pyridine molecules.

scholarly journals Experimental and Theoretical Studies of Inhibitive Behaviour of Millet Starch on the Corrosion of Aluminium in Sulphuric Acid Environment

2016 ◽  
Vol 8 ◽  
pp. 1-13 ◽  
Author(s):  
Simeon C. Nwanonenyi ◽  
Innocent C. Madufor ◽  
Iheoma C. Chukwujike ◽  
Vicent C. Arinze
Keyword(s):  
Density Functional ◽  
Inhibition Efficiency ◽  
Inhibition Mechanism ◽  
Dynamic Simulations ◽  
Functional Theory ◽  
Enthalpy Of Adsorption ◽  
Acid Environment ◽  
The Relationship ◽  
Experimental And Theoretical Studies ◽  
Starch Molecule

The corrosion inhibition of aluminium in 2 M H2SO4 by millet starch was investigated using gravimetric technique at 35-65OC and theoretical quantum chemical computations. The results indicate that millet starch functioned as a good inhibitor for acid induced corrosion of aluminium. It was found that increase in inhibition efficiency of the inhibitor was concentration dependent and also addition of potassium iodide increased inhibitive performance of the inhibitor synergistically. Furthermore, the mode of adsorption process of the inhibitor was best modeled using Langmuir adsorption isotherm at all inhibitor concentrations and temperatures studied. The trend of inhibition efficiency with temperature, calculated values of free energy, activation energy and enthalpy of adsorption was used to propose the inhibition mechanism. Theoretical chemical quantum computations were carried out using density functional theory to underscore the relationship existing between the inhibitive performance of millet starch and electronic properties of millet starch. Finally, Molecular dynamic simulations were performed using Forcite quench molecular dynamics to model lowest energy adsorption configurations of the starch molecule on Al surface and to determine the binding energy of adsorption

ADSORPTION REACTION OF POLAR ORGANIC MOLECULES ON ${\rm Si}^+_n$ CLUSTER IONS

2005 ◽  
Vol 19 (15n17) ◽  
pp. 2502-2507
Author(s):  
WAKANA NAKAGAWARA ◽  
HIRONORI TSUNOYAMA ◽  
ARI FURUYA ◽  
FUMINORI MISAIZU ◽  
KOICHI OHNO
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Organic Molecules ◽  
Theoretical Calculations ◽  
Cluster Ions ◽  
Silicon Cluster ◽  
Geometrical Structures ◽  
Functional Theory ◽  
Relationship Of ◽  
The Relationship

We have examined chemical reactions of small silicon cluster ions [Formula: see text] for n = 7 - 16 with polar organic molecules M ( M = CH 3 CN , CD 3 OD , C 2 H 5 CN , and C 2 H 5 OH ). The intensities of the adsorption products [Formula: see text] for m = 1 and 2 were investigated as a function of n. We found for all polar molecules that the relative intensity of Si n M + to the unreacted [Formula: see text] is smaller for n = 11, 13, and 14, that is, the adsorption reactivity is smaller for these n than others. It was also commonly observed that the [Formula: see text] ion are more intense than neighboring n. We discussed the relationship of the reactivity with the geometrical structures and the stabilities of the bare [Formula: see text] ions and adsorbed [Formula: see text] ions, from theoretical calculations based on density functional theory.

Effective corrosion inhibition of mild steel in acidic medium using inexpensive kermes natural dye: experimental and quantum chemical study

2018 ◽  
Vol 65 (6) ◽  
pp. 626-636 ◽  
Author(s):  
Nobl F. El Boraei ◽  
Shimaa Abdel Halim ◽  
Magdy A.M. Ibrahim
Keyword(s):  
Mild Steel ◽  
Corrosion Inhibition ◽  
Density Functional ◽  
Steel Surface ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Functional Theory ◽  
Content Type ◽  
Visible Spectra ◽  
Corrosion Of Steel

PurposeThe purpose of this paper is to test the Natural Kermes dye (NKD) as a cheap and stable corrosion inhibitor for mild steel in 1.0 M HCl and its adsorption mechanism on the steel surface.Design/methodology/approachThe inhibition action of NKD was studied using AC impedance, potentiodynamic polarization, scanning electron microscope (SEM) and UV-visible spectra techniques complemented with quantum study.FindingsHere, the authors show that addition of NKD inhibits effectively the corrosion of steel in HCl solution via its adsorption on the steel surface. The inhibition efficiency of NKD increases with increase in its concentration and decreases with temperature. Potentiodynamic results revealed that NKD acts as a mixed–type inhibitor. Thermodynamic parameters for corrosion and adsorption process were obtained from the experimental data. Moreover, the experimental inhibition efficiencies were correlated with the electronic properties of NKD using density functional theory.Originality/valueTo the best of the authors’ knowledge, this is the first report showing the effect of NKD on the corrosion inhibition of steel.

Experimental and theoretical studies on the corrosion inhibition of mild steel by some sulphonamides in aqueous HCl

RSC Advances ◽  
2015 ◽  
Vol 5 (36) ◽  
pp. 28743-28761 ◽  
Author(s):  
Lutendo C. Murulana ◽  
Mwadham M. Kabanda ◽  
Eno E. Ebenso
Keyword(s):  
Density Functional Theory ◽  
Weight Loss ◽  
Mild Steel ◽  
Corrosion Inhibition ◽  
Density Functional ◽  
Electrochemical Impedance ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Inhibition Studies ◽  
Experimental And Theoretical Studies

Corrosion inhibition studies of mild steel in aqueous HCl by some sulphonamides have been investigated using weight loss, potentiodynamic polarization (PDP), Electrochemical Impedance Spectroscopy (EIS) and Density Functional Theory (DFT).

scholarly journals Theoretical and experimental studies of the corrosion behavior of some thiazole derivatives toward mild steel in sulfuric acid media

2015 ◽  
Vol 34 (2) ◽  
pp. 287 ◽  
Author(s):  
Avni Berisha ◽  
Fetah Podvorica ◽  
Valbonë Mehmeti ◽  
Fidan Syla ◽  
Debatik Vataj
Keyword(s):  
Sulfuric Acid ◽  
Corrosion Behavior ◽  
Density Functional ◽  
Corrosion Potential ◽  
Experimental Studies ◽  
Thiazole Derivatives ◽  
Acid Media ◽  
Functional Theory ◽  
Sulfuric Acid Medium ◽  
The Relationship

<p>The corrosion behavior of iron in diluted aqueous sulfuric acid medium has been studied in the presence and absence of 6-ethoxybenzo[<em>d</em>]thiazol-2-amine (EBT), 5-bromothiazol-2-amine (BTA) and 4,5-dimethylthiazol-2-amine (DTA). Potentiodynamic measurements showed the shift of corrosion potential towards a more negative potential indicating that these compounds mostly act as cathodic inhibitors due to their adsorption on the iron surface. The adsorbed film of these molecules hinders the transport of metal ions from the metal to the solution and also retards hydrogen evolution reaction by acting as a physical barrier. The molecules were also studied by density functional theory (DFT), using the B3LYP functional in order to determine the relationship between molecular structure and the corrosion inhibition efficiencies.</p>

Understanding the Inhibition Mechanism of a Supramolecular Complex as the Corrosion Inhibitor for Mild Steel in the Condensate Water

2018 ◽  
Vol 913 ◽  
pp. 424-438
Author(s):  
Bao Min Fan ◽  
Bo Yu Wei ◽  
Hua Hao ◽  
Yun Hao Feng ◽  
Biao Yang
Keyword(s):  
Mild Steel ◽  
Density Functional ◽  
Surface Characterization ◽  
Stable State ◽  
Density Functional Theory Calculations ◽  
Supramolecular Complex ◽  
Inhibition Mechanism ◽  
Supramolecular System ◽  
State Equations ◽  
Functional Theory

This work attempted to elucidate the corrosion inhibition mechanism of a supramolecular complex formed between β-cyclodextrin (β-CD) and octadecylamine (ODA) for mild steel in the condensate water. Molecular mechanics simulation was applied to determine the energy favored configuration of the complex and the possible orientation of ODA inside the β-CD cavity. Based on the results of gravimetric measurements, thermodynamics parameters for the adsorption process were calculated through Arrhenius and transition state equations. Scanning electron microscopy and X-ray photo electron spectroscopy were used for surface characterization. Density functional theory calculations (Mulliken charges and molecular electrostatic potential plot) were performed to clarify the adsorption mechanism of β-CD/ODA complex on the steel surface. It was found that four possible configurations of β-CD/ODA complex might be concurrent in the supramolecular system with the stable state in the aqueous solution. ODA molecules could break away from the β-CD cavity and chemically adsorbed on the metal surface, which obeyed the Langmuir adsorption isotherm. The inherent molecular electrostatic properties resulted in the tilted adsorption of ODA.

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