scholarly journals DFT Calculations and Experimental Study to Inhibit Carbon Steel Corrosion in Saline Solution by Quinoline-2-One Derivative

2021 ◽  
Vol 18 (1) ◽  
pp. 0113
Author(s):  
Rehab Majid Kubba ◽  
Mustafa Alaa Mohammed ◽  
Luma S. Ahamed
Keyword(s):  
Carbon Steel ◽  
Density Functional ◽  
Adsorption Mechanism ◽  
Saline Solution ◽  
Physical Adsorption ◽  
Steel Corrosion ◽  
Equilibrium Geometry ◽  
Functional Theory ◽  
Carbon Steel Surface ◽  
Chemical Inhibition

A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namly (1-Amino-4,7-dimethyl-6-nitro-1H-quinolin-2-one (ADNQ2O)). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G (2d, 2p) level was used to calculate the optimized geometry, physical properties and chemical inhibition parameters, with the local reactivity to predict both the reactive centers and to locate the possible sites of nucleophilic and electrophilic attacks, in vacuum, and in two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in the saline solution (of 3.5%) NaCl were studied using potentiometric polarization measurements. The results revealed that the (%IE) for carbon steel corrosion by ADNQ2O is (89.88%). The obtained thermodynamic parameters support the physical adsorption mechanism. The adsorption followed the Langmuir isotherm. The surface change on carbon steel was studied using SEM (Scanning Electron Microscopy).

scholarly journals Theoretical and Experimental Study for Corrosion Inhibition of Carbon Steel in Salty and Acidic Media by A New Derivative of Imidazolidine 4-One

2020 ◽  
pp. 1842-1860
Author(s):  
Nada Mohammed Al-Joborry ◽  
Rehab Majed Kubba
Keyword(s):  
Carbon Steel ◽  
Density Functional ◽  
Adsorption Mechanism ◽  
Physical Adsorption ◽  
Equilibrium Geometry ◽  
Functional Theory ◽  
Force Microscopy ◽  
Atomic Force ◽  
Quantum Mechanical Method ◽  
Surface Changes

A new imidazolidine 4-one derivative, of namly 2-[2-(4-Bromo-phenyl)-imidazo [1,2-a] pyridine-3-yl]-3-(4-nitro-phenyl)-imidazolidine-4-one (BPIPNP) was investigated as corrosion inhibitor for carbon steel in salty (3.5% NaCl) and acidic (0.5M HCl) solutions using potentiometric polarization measurements. The results revealed that the percentage inhibition efficiencies (%IE) in the salty solution (90.67%) are greater than that in the acidic solution (83.52%). Experimentally, the thermodynamic parameters obtained have supported a physical adsorption mechanism and which followed Langmuir adsorption isotherm. Density Functional Theory (DFT) of quantum mechanical method with B3LYP 6-311++G (2d, 2p) level was used to calculate geometrical structure, physical properties and inhibition efficiency parameters, in vacuum and two solvents (DMSO and H2O), all at the equilibrium geometry. The surface changes of carbon steel were studied using  Scanning Electron Microscopy SEM and Atomic Force Microscopy (AFM) techniques.

scholarly journals Theoretical study of a new oxazolidine -5- one derivative as a corrosion inhibitor for carbon steel surface

2021 ◽  
pp. 1396-1403
Author(s):  
Rehab Majed Kubba ◽  
Nada Mohammed Al-Joborry
Keyword(s):  
Carbon Steel ◽  
Corrosion Inhibitor ◽  
Density Functional ◽  
Steel Surface ◽  
Equilibrium Geometry ◽  
Chemical Parameters ◽  
Functional Theory ◽  
Carbon Steel Surface ◽  
Quantum Mechanical Method ◽  
Inhibition Performance

A newly derivative of oxazolidin-5- one namely [2-(2-biphenyl-4-yl-imidazo [1,2-a] pyridine-3-yl)-3-(4-nitro-phenyl)-oxazolidin-5-one (BIPNO5)] was examined as an corrosion inhibitor for carbon steel surface. Quantum mechanical method of Density Functional Theory (DFT) with (B3LYP (6-311++G (2d, 2p)) level of theory was used to calculate the minimize structure, physical properties and inhibition chemical parameters, in vacuum and two solvents (DMSO and H2O), all at equilibrium geometry. The results indicated that the new derivative could adsorb on the surface of carbon steel through the heteroatom, showing that the new inhibitor has good corrosion inhibition performance.

scholarly journals Practical and Theoretical Study on the Inhibitory Influences of New Azomethine Derivatives Containing an 8-Hydroxyquinoline Moiety for the Corrosion of Carbon Steel in 1 M HCl

2018 ◽  
Vol 34 (6) ◽  
pp. 3016-3029 ◽  
Author(s):  
A. El-Yaktini ◽  
A. Lachiri ◽  
M. El-Faydy ◽  
F. Benhiba ◽  
H. Zarrok ◽  
...  
Keyword(s):  
Carbon Steel ◽  
Density Functional ◽  
Electrochemical Impedance ◽  
Density Functional Theory Method ◽  
Steel Corrosion ◽  
Experimental Results ◽  
Chemical Parameters ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Inhibition Ability

The inhibition ability of a new Azomethine derivatives containing the 8-hydroxyquinoline (BDHQ and MDHQ) towards carbon steel corrosion in HCl solution was studied at various concentrations and temperatures using weight loss, polarization curves and electrochemical impedance spectroscopy (EIS) methods. The experimental results reveal that BDHQ and MDHQ are efficient mixed type corrosion inhibitors, and their inhibition efficiencies increase with increasing concentration. The adsorption of these inhibitors on mild steel surface obeys Langmuir isotherm. Quantum chemical parameters are calculated using the Density Functional Theory method (DFT) and Monte Carlo simulations. Correlation between theoretical and experimental results is discussed.

scholarly journals Theoretical and Experimental Studies for Inhibition Potentials of Imidazolidine 4-One and Oxazolidine 5-One Derivatives for the Corrosion of Carbon Steel in Sea Water

2020 ◽  
pp. 2776-2796
Author(s):  
Rehab M Kubba ◽  
Nada M. Al-Joborry ◽  
Naeemah J. Al-lami
Keyword(s):  
Carbon Steel ◽  
Density Functional ◽  
Sea Water ◽  
Physical Adsorption ◽  
Population Analysis ◽  
Experimental Studies ◽  
Experimental Methods ◽  
Equilibrium Geometry ◽  
Quantum Mechanical Method ◽  
Derivatives Of

Two derivatives of Iimidazolidin 4-one (IMID4) and Oxazolidin 5-one (OXAZ5), were investigated as corrosion inhibitors of corrosion carbon steel in sea water by employing the theoretical and experimental methods. The results revealed that they inhibit the corrosion process and their %IE followed the order: IMID4 (89.093%) > OXAZ5 (80.179%). The %IE obtained via theoretical and experimental methods were in a good agreement with each other. The thermodynamic parameters obtained by potentiometric polarization measurements have supported a physical adsorption mechanism which followed Langmuir adsorption isotherm. Quantum mechanical method of Density Functional Theory (DFT) of B3LYP with a level of 6-311++G (2d, 2p) were used to calculate the geometrical structure, physical properties and inhibition efficiency parameters, in vacuum and two solvents (DMSO and H2O), all calculated at the equilibrium geometry, and correlated with the experimental %IE. The local reactivity has been studied through Mulliken charges population analysis. The morphology of the surface changes of carbon steel were studied using SEM and AFM techniques.

CORROSION INHIBITION BEHAVIOR OF BENZOTHIAZINE DERIVATIVE ON LOW CARBON STEEL IN ACID MEDIUM: ADSORPTION AND QUANTUM CHEMICAL INVESTIGATIONS

2019 ◽  
Vol 26 (10) ◽  
pp. 1950066 ◽  
Author(s):  
VENKATESAN HEMAPRIYA ◽  
ILL-MIN CHUNG ◽  
KANDASAMY PARAMESWARI ◽  
SUBRAMANIAN CHITRA ◽  
SEUNG-HYUN KIM ◽  
...  
Keyword(s):  
Carbon Steel ◽  
Quantum Chemical ◽  
Density Functional ◽  
Low Carbon Steel ◽  
Steel Corrosion ◽  
Dft Method ◽  
Protective Film ◽  
Low Carbon ◽  
Carbon Steel Surface ◽  
Layer Adsorption

The inhibitive performance of 2-[(5-phenyl-1,3,4-oxdiazol-2-yl)methyl]-2H-benzo[b] [1,4] thiazin-3-one (POBT) for low carbon steel corrosion in 1 M H2SO4 has been evaluated by non-electrochrmical, and electrochemical measurements. Efficiency of the inhibitor enhanced with inhibitor concentration and declined with rise in temperature. 92.39% inhibition efficiency was attained using 0.1[Formula: see text]mM of POBT. Anticorrosive effect of the inhibitor is owing to the adsorption of POBT molecules on the metal surface. Mono layer adsorption of inhibitor was favored by observing the best fit with Langmuir isotherm. Polarization measurements reveal that the inhibitor behaves as mixed type. Surface analysis by scanning electron microscopy (SEM) and energy dispersive X-ray spectrometry (EDX) confirm the existence of a protective film of POBT on low carbon steel surface. Quantum chemical parameters obtained using density functional theory (DFT) method complements the above results.

scholarly journals Epoxy pre-polymers as new and effective materials for corrosion inhibition of carbon steel in acidic medium: Computational and experimental studies

2021 ◽  
Author(s):  
Omar Dagdag ◽  
Zaki Safi ◽  
Rachid Hsissou ◽  
Hamid Erramli ◽  
Mehdi El Bouchti ◽  
...  
Keyword(s):  
Carbon Steel ◽  
Corrosion Inhibition ◽  
Acidic Medium ◽  
Density Functional ◽  
Experimental Studies ◽  
Steel Corrosion ◽  
Attenuated Total Reflection ◽  
Computational Techniques ◽  
Functional Theory ◽  
Different Temperatures

Present study is designed for the synthesis, characterization and corrosion inhibition behavior of two diamine aromatic epoxy pre-polymers (DAEPs) namely, N1,N1,N2,N2-tetrakis (oxiran-2-ylmethyl) benzene-1,2-diamine (DAEP1) and 4-methyl-N1,N1,N2,N2-tetrakis (oxiran-2-ylmethyl) benzene-1,2-diamine (DAEP2) for carbon steel corrosion in acidic medium. Synthesized DAEPs were characterized using spectral (Nuclear magnetic resonance (1H NMR) and Fourier transform infrared-attenuated total reflection (FTIR-ATR)) techniques. Viscosity studies carried out at four different temperatures (20–80 °C) increase in temperature causes significant reduction in their viscosities. The anticorrosive properties of DAEPs differing in the nature of substituents, for carbon steel corrosion in 1 M HCl solution was evaluated using several experimental and computational techniques. Both experimental and computational studies showed that inhibitor (DAEP2) that contains electron releasing methyl (-CH3) showed higher protectiveness as compared to the inhibitor (DAEP1) without substituent (-H). Electrochemical results demonstrate that DAEPs act as reasonably good inhibitors for carbon steel in 1 M HCl medium and their effectiveness followed the sequence: DAEP2 (92.9%) > DAEP1 (91.7%). The PDP results show that the diamine aromatic epoxy pre-polymers molecules (DAEPs) act as mixed type inhibitors. Electrochemical study was also supported using scanning electron microscopy (SEM) method were significant improvement in the surface morphology of inhibited (by DAEPs) metallic specimens was obtained. Results derived from computational density functional theory (DFT) and molecular dynamics (MD) simulationsand studies were consistent with the experimental results derived from SEM, EIS and PDP electrochemical studies. Adsorption of the DAEPs obeyed the Langmuir adsorption isotherm model.

scholarly journals New Cyanoacetamide Derivatives as Corrosion Inhibitors for Carbon Steel in Acidic Media

2008 ◽  
Vol 4 (1) ◽  
pp. 323-350 ◽  
Author(s):  
Abdel Aziz Fouda ◽  
A. M. El-desoky ◽  
M. M. Muhtar
Keyword(s):  
Carbon Steel ◽  
Benzoic Acid ◽  
Adsorption Mechanism ◽  
Electrochemical Impedance ◽  
Physical Adsorption ◽  
Effect Of Temperature ◽  
Active Centers ◽  
Carbon Steel Surface ◽  
Freundlich Adsorption Isotherm ◽  
Inhibitive Action

The corrosion behavior of carbon steel  in 1 M HCl solution in the absence and presence of 4-(2-Cyano-7- hydroxy-4-methylene-hepta-2,5-dienoylamino)-benzoic acid (a), 4-[2-Cyano-3-(4-methoxy -phenyl)-acryloylamino]-benzoicacid.(b), 4-(2-Cyano-3-phenyl acryloylamino)-benzoic acid (c) ,4-[3-(4-Chloro-phenyl)-2-cyano-acryloylamino]-benzoic acid(d), was investigated using weight loss , potentiodynamic polarization, electrochemical impedance spectroscopy (EIS) and electrochemical frequency modulation (EFM) techniques. The inhibitive action of the investigated compounds was discussed in terms of blocking the electrode surface by adsorption of the molecules through the active centers contained in their structures. The adsorption of these derivatives on carbon steel surface is consistent with Freundlich adsorption isotherm. The effect of temperature on the rate of corrosion in the absence and presence of these compounds were also studied. Physical adsorption mechanism is proposed from the calculated thermodynamic parameters for all investigated compounds.

scholarly journals [Au(CN)2]—Adsorption on a Graphite (0001) Surface: A First Principles Study

Minerals ◽  
2018 ◽  
Vol 8 (10) ◽  
pp. 425 ◽  
Author(s):  
Xianhai Li ◽  
Qin Zhang ◽  
Jun Xie ◽  
Zhihui Shen
Keyword(s):  
Density Functional ◽  
Adsorption Mechanism ◽  
Physical Adsorption ◽  
Energy Levels ◽  
Mulliken Charge ◽  
Cyanide Leaching ◽  
Functional Theory ◽  
Electrostatic Adsorption ◽  
Bond Population ◽  
Valence Bands

Gold is mainly present in the form of [Au(CN)2]− during the cyanide leaching process, and this [Au(CN)2]− can be adsorbed by graphite in carbonaceous gold ore resulting in preg-robbing gold. In order to clarify the adsorption mechanism between the [Au(CN)2]− and graphite, the interaction between the [Au(CN)2]− and graphite (0001) surface was studied using density functional theory (DFT). The distance between [Au(CN)2]− and graphite (0001) decreased from (4.298–4.440 Å) to (3.123–3.343 Å) after optimization, and the shape of [Au(CN)2]− and graphite (0001) obviously changed from straight to curved, which indicated that the [Au(CN)2]− had been adsorbed on the graphite (0001) surface. A partial densities of state (PDOS) analysis revealed that there was little change in the delocalization and locality of the PDOS on the graphite (0001) surface after adsorption. However, the valence bands of the Au 5d orbital, C 2p orbital, and N 2p orbital near the Fermi level moved slightly towards lower energy levels; therefore, the adsorption configuration was stable. An analysis of the Mulliken charge population indicated that the Au, N, and C in [Au(CN)2]− obtained 0.26, 0.18, 0.04 electrons after adsorption, respectively, while C(surf) lost 0.03 electrons. [Au(CN)2]− changed to a conductor from an insulator after adsorption. Taking into account the surface electrical properties of [Au(CN)2]− and graphite (0001), there was still a slight electrostatic adsorption between them. The analysis of adsorption energy, electronic structure, PDOS, electron density, Mulliken charge population, and Mulliken bond population revealed that [Au(CN)2]− could be adsorbed to the graphite (0001) surface; the adsorption was a type of physical adsorption (including electrostatic adsorption) and mainly occurred on the two C≡N. These results contributed to the understanding of the mechanisms involved in preg-robbing gold formation by graphite and the optimization of this process during cyanide leaching.

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