scholarly journals Density functional and perturbation calculation on the corrosion inhibition performance of benzylnicotine and its derivatives

2020 ◽  
Author(s):  
S. Hadisaputra ◽  
A. A. Purwoko ◽  
Y. Wirayani ◽  
M. Ulfa ◽  
S. Hamdiani
Keyword(s):  
Corrosion Inhibition ◽  
Density Functional ◽  
Perturbation Calculation ◽  
Inhibition Performance

scholarly journals Quantum chemical elucidation on corrosion inhibition efficiency of Schiff base: DFT investigations supported by weight loss and SEM techniques

2020 ◽  
Vol 15 (2) ◽  
pp. 202-209 ◽  
Author(s):  
Ahmed Al-Amiery ◽  
Taghried A Salman ◽  
Khalida F Alazawi ◽  
Lina M Shaker ◽  
Abdul Amir H Kadhum ◽  
...  
Keyword(s):  
Weight Loss ◽  
Schiff Base ◽  
Hydrochloric Acid ◽  
Corrosion Inhibition ◽  
Quantum Chemical ◽  
Density Functional ◽  
Inhibition Efficiency ◽  
Chemical Calculation ◽  
Acid Environment ◽  
Inhibition Performance

Abstract The corrosion inhibition of Schiff base, namely 2-((2-hydroxy-5-methoxybenzylidene)amino)pyridine (HMAP), for mild steel (MS) in a 1 M hydrochloric acid environment was investigated by means of weight loss and scanning electron microscopy techniques. Quantum chemical calculation based on density functional theory (DFT) was carried out on HMAP. Results illustrated that HMAP is a superior inhibitor for the corrosion of MS in 1.0M hydrochloric acid environment, and inhibition efficiency is higher than 90.0% at 0.5 g/L HMAP. Inhibition performance increases with regard to concentration increase and inhibition performance decreases when raising temperature. Adsorption of the inhibitor on the MS surface followed Langmuir adsorption isotherm and the value of the free energy of adsorption; ΔGads indicated that the adsorption of HMAP was a physisorption/chemisorption process. The DFT refers to perfect correlation with methodological inhibition performance.

scholarly journals Theoretical Evaluation of the Corrosion Inhibition Performance of an Organic Heterocyclic Compound

2021 ◽  
Vol 18 (6) ◽  
Author(s):  
Zineb TRIBAK ◽  
Mohammed Khalid SKALLI ◽  
Omar SENHAJI
Keyword(s):  
Molecular Orbital ◽  
Corrosion Inhibition ◽  
Density Functional ◽  
Energy Gap ◽  
Chemical Properties ◽  
Orbital Energy ◽  
Total Hardness ◽  
Theoretical Evaluation ◽  
Molecular Orbital Energy ◽  
Inhibition Performance

The corrosion inhibition performance of a corrosion inhibitor on mild steel in phosphoric acid, namely 5-chloro-1-(2-(dimethylamino) ethyl) indoline-2,3-dione (TZCDI), was theoretically evaluated using density functional theory (DFT) at the B3LYP/6-31G+(d,p) level for all atoms by Gaussian 09W program. The quantum chemical properties, such as highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO) energy gap (∆Egap), dipole moment (μ), total hardness (η), and electronegativity (χ), were studied, and these descriptors were discussed in connection to the experimental inhibitory efficiency. The local reactivity was analyzed through the Fukui function in order to compare the possible sites for nucleophilic and electrophilic attacks. Accordingly, all data obtained using various theoretical calculation techniques were consistent with experiments.

EXPERIMENTAL AND QUANTUM CHEMICAL CALCULATIONS ON CORROSION INHIBITION OF MILD STEEL BY TWO FURAN DERIVATIVES

2016 ◽  
Vol 78 (6-12) ◽  
Author(s):  
Abdo M. Al-Fakih ◽  
Hassan H. Abdallah ◽  
Hasmerya Maarof ◽  
Madzlan Aziz
Keyword(s):  
Mild Steel ◽  
Quantum Chemical Calculations ◽  
Corrosion Inhibition ◽  
Quantum Chemical ◽  
Density Functional ◽  
Energy Gap ◽  
Molecular Structures ◽  
Furan Derivatives ◽  
Inhibition Performance ◽  
Quantum Parameters

Two furan derivatives namely 5-methylfurfurylamine (MFA) and furfurylamine (FAM) were investigated as corrosion inhibitors for mild steel in 1 M HCl. The corrosion inhibition efficiencies (IE) were measured at 0.005M of the inhibitors using electrochemical potentiodynamic polarization measurements. The studied furan derivatives inhibit mild steel corrosion in acidic medium. The MFA shows higher inhibition efficiency of 84.77% compared to FAM of 41.75%. Quantum chemical calculations were performed at the B3LYP/6-311++G(d,p) level of density functional theory (DFT). Several quantum parameters were calculated to study the correlation between the molecular structures and the corrosion inhibition performance of the inhibitors. The MFA inhibitor shows higher HOMO energy, softness (S), fraction of electrons transferred (ΔN), and lower energy gap (∆E) compared to the FAM. This result indicates a better corrosion inhibition performance of the MFA inhibitor. The results show that the calculated values of the quantum parameters using DFT calculations are consistent with the experimental findings.  

scholarly journals Benzimidazole corrosion inhibition performance: A DFT Study

2018 ◽  
Vol 1 (2) ◽  
pp. 43
Author(s):  
Farid Wajdi ◽  
Saprizal Hadisaputra ◽  
Iwan Sumarlan
Keyword(s):  
Density Functional Theory ◽  
Corrosion Inhibition ◽  
Density Functional ◽  
Strong Influence ◽  
Corrosion Inhibitors ◽  
Opposite Effect ◽  
Inhibition Efficiency ◽  
Functional Theory ◽  
Corrosion Inhibition Efficiency ◽  
Inhibition Performance

The corrosion inhibition performance of benzimidazole and its derivatives have been studied by density functional theory DFT in aqueous medium. For this investigation, the corrosion inhibition efficiencies of the protonated and non-protonated spesies of benzimidazole and its derivatives were investigated. The ionization potential of the inhibitors has a strong influence on the efficiency of corrosion inhibitors. The linear correlation was shown between electronic properties and corrosion inhibition efficiency. Electron donating substituents increase the corrosion inhibition efficiency, whereas electron withdrawing substituents give the opposite effect. The NH2 substituent contributes highest, whereas NO2 provides the weakest contribution to the corrosion inhibition efficiency for both non-protonated and protonated species of inhibitors. 

scholarly journals Combined Experimental and Theoretical Insights into the Corrosion Inhibition Activity on Carbon Steel Iron of Phosphonic Acids

Molecules ◽  
2020 ◽  
Vol 26 (1) ◽  
pp. 135
Author(s):  
Aurelia Visa ◽  
Nicoleta Plesu ◽  
Bianca Maranescu ◽  
Gheorghe Ilia ◽  
Ana Borota ◽  
...  
Keyword(s):  
Carbon Steel ◽  
Corrosion Inhibition ◽  
Density Functional ◽  
Energy Gap ◽  
Electrochemical Impedance ◽  
Charge Transfer Resistance ◽  
Phosphonic Acids ◽  
Transfer Resistance ◽  
Potential Map ◽  
Chlorine Ions

The inhibition effect of N,N′-phosphonomethylglycine (PMG) and vinyl phosphonic acid (VPA) on the 3% NaCl acidic solution corrosion of carbon steel iron was studied at different immersion times by potentiodynamic polarization, electrochemical impedance spectroscopy, attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy, and computational methods. It is found from the polarization studies that PMG and VPA behave as mixed-type inhibitors in NaCl. Values of charge transfer resistance (Rct) and double layer capacitance (Cdl) in the absence and presence of inhibitors are determined. The PMG and VPA inhibitors were capable of inhibiting the corrosion process up to ≈91% and ≈85%, respectively. In the presence of PMG, the synergic effect of chlorine ions was observed. Density functional theory (DFT) was engaged to establish the adsorption site of PMG, VPA, and their deprotonated states. For studied compounds, the resulted values of ELUMO, EHOMO, energy gap (∆E), dipole moment (μ), electronic hardness (η), global softness (σ), electrophilic index (ω), and the electronic potential map are in concordance with the experimental data results regarding their corrosion inhibition behavior and adsorption on the metal surface.

Theoretical evaluation of the corrosion inhibition performance of aliphatic dipeptides

2021 ◽  
Author(s):  
Anton Kasprzhitskii ◽  
Georgy Lazorenko ◽  
Tatyana Nazdracheva ◽  
Aleksandr Kukharskii ◽  
Victor Yavna ◽  
...  
Keyword(s):  
Service Life ◽  
Corrosion Inhibition ◽  
Corrosion Inhibitors ◽  
Environmentally Friendly ◽  
Metals And Alloys ◽  
Theoretical Evaluation ◽  
Operational Capabilities ◽  
Inhibition Performance

Corrosion significantly limits the operational capabilities of metals and alloys reducing their service life. Finding environmentally friendly and economically justified alternatives to commercially used corrosion inhibitors is an important problem....

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