Dear Shilendra,

You may be assisted by the publications (1)  " Studies of iron corrosion inhibition using chemical, electrochemical and computer simulation techniques" by K.F. Khalid published in Electrochimica Acta 55 (2010) 6523–6532and (2) "Weight Loss, Electrochemical, Quantum Chemical Calculation, and Molecular Dynamics Simulation Studies on 2-(Benzylthio)-1,4,5-triphenyl-1H-imidazole as an Inhibitor for Carbon Steel Corrosion in Hydrochloric Acid" by E.E. Ebinso & coworkers published in Ind. Eng. Chem. Res., 2013, 52 (40), pp 14315–14327.

(1) Abstract

The inhibitive action of some benzimidazole derivatives namely 2-(2-furanyl)-1H-benzimidazole (FB), 2-(2-pyridyl) benzimidazole (PB) and 2-(4-thiazolyl) benzimidazole (TB), against the corrosion of iron in solutions of nitric acid has been studied using density function theory calculations (DFT), weight loss, 

potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). The calculated electronic parameters involved in the activity of the benzimidazole derivatives confirmed that the position of the side chain in the benzimidazole moiety affects the pattern of activity. The effectiveness of the benzimidazole

derivatives is following the order TB > PB > FB. The same order is supported by the experimental chemical and electrochemical measurements. The relationships between inhibition efficiency of iron in 1.0 M HNO3 and the molecular orbitals of the studied molecules as well as number of electrons transferred N from the inhibitor molecules to the iron surface were calculated by DFT method. The inhibition effi-

ciency increased with the increase in EHOMO and decrease in ELUMO–EHOMO. TB had the highest inhibition efficiency because it had the highest HOMO energy and N values, and it was most capable of offering electrons. Molecular modeling was used to evaluate the structural, electronic and reactivity parameters

of the selected benzimidazole derivatives in relation to their effectiveness as corrosion inhibitors. Results obtained from weight loss, dc polarization and ac impedance measurements are in reasonably good agreement and show increased inhibitor efficiency with increasing inhibitor concentration. Data obtained from EIS were analyzed to model the corrosion inhibition process through equivalent

circuit.

http://www.jchemacta.com/upload/files/papers/43.pdf

(2) Abstract

The corrosion inhibition of 2-(benzylthio)-1,4,5-triphenyl-1H-imidazole (BTI) for carbon steel in a 1 M HCl solution was studied by means of weight loss, potentiodynamic polarization, electrochemical impedance spectroscopy (EIS), and scanning electron microscopy (SEM) methods. Quantum chemical calculations based on the DFT method were performed on BTI. Molecular dynamics simulations were carried out to establish the mechanism of corrosion inhibition for carbon steel with BTI in HCl. Kinetic and thermodynamic parameters of activation using a statistical model were calculated. Polarization curves revealed that BTI is a mixed-type inhibitor. The results showed that BTI is a good inhibitor for the corrosion of carbon steel in 1.0 M HCl solution and that its inhibition efficiency is higher than 88% at 1 × 10–3 M BTI. Adsorption of the inhibitor on the carbon steel surface follows the Langmuir adsorption isotherm, and the value of the free energy of adsorption, ΔGads, indicates that the adsorption of BTI is a spontaneous process.

http://pubs.acs.org/doi/abs/10.1021/ie401034h

Hoping this will be helpful,

Rafik

Dear Shilendra,

You may be assisted by the publications (1)  " Studies of iron corrosion inhibition using chemical, electrochemical and computer simulation techniques" by K.F. Khalid published in Electrochimica Acta 55 (2010) 6523–6532and (2) "Weight Loss, Electrochemical, Quantum Chemical Calculation, and Molecular Dynamics Simulation Studies on 2-(Benzylthio)-1,4,5-triphenyl-1H-imidazole as an Inhibitor for Carbon Steel Corrosion in Hydrochloric Acid" by E.E. Ebinso & coworkers published in Ind. Eng. Chem. Res., 2013, 52 (40), pp 14315–14327.

(1) Abstract

The inhibitive action of some benzimidazole derivatives namely 2-(2-furanyl)-1H-benzimidazole (FB), 2-(2-pyridyl) benzimidazole (PB) and 2-(4-thiazolyl) benzimidazole (TB), against the corrosion of iron in solutions of nitric acid has been studied using density function theory calculations (DFT), weight loss, 

potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). The calculated electronic parameters involved in the activity of the benzimidazole derivatives confirmed that the position of the side chain in the benzimidazole moiety affects the pattern of activity. The effectiveness of the benzimidazole

derivatives is following the order TB > PB > FB. The same order is supported by the experimental chemical and electrochemical measurements. The relationships between inhibition efficiency of iron in 1.0 M HNO3 and the molecular orbitals of the studied molecules as well as number of electrons transferred N from the inhibitor molecules to the iron surface were calculated by DFT method. The inhibition effi-

ciency increased with the increase in EHOMO and decrease in ELUMO–EHOMO. TB had the highest inhibition efficiency because it had the highest HOMO energy and N values, and it was most capable of offering electrons. Molecular modeling was used to evaluate the structural, electronic and reactivity parameters

of the selected benzimidazole derivatives in relation to their effectiveness as corrosion inhibitors. Results obtained from weight loss, dc polarization and ac impedance measurements are in reasonably good agreement and show increased inhibitor efficiency with increasing inhibitor concentration. Data obtained from EIS were analyzed to model the corrosion inhibition process through equivalent

circuit.

http://www.jchemacta.com/upload/files/papers/43.pdf

(2) Abstract

The corrosion inhibition of 2-(benzylthio)-1,4,5-triphenyl-1H-imidazole (BTI) for carbon steel in a 1 M HCl solution was studied by means of weight loss, potentiodynamic polarization, electrochemical impedance spectroscopy (EIS), and scanning electron microscopy (SEM) methods. Quantum chemical calculations based on the DFT method were performed on BTI. Molecular dynamics simulations were carried out to establish the mechanism of corrosion inhibition for carbon steel with BTI in HCl. Kinetic and thermodynamic parameters of activation using a statistical model were calculated. Polarization curves revealed that BTI is a mixed-type inhibitor. The results showed that BTI is a good inhibitor for the corrosion of carbon steel in 1.0 M HCl solution and that its inhibition efficiency is higher than 88% at 1 × 10–3 M BTI. Adsorption of the inhibitor on the carbon steel surface follows the Langmuir adsorption isotherm, and the value of the free energy of adsorption, ΔGads, indicates that the adsorption of BTI is a spontaneous process.

http://pubs.acs.org/doi/abs/10.1021/ie401034h

Hoping this will be helpful,

Rafik

Dear brother,

The electrochemical impedance spectroscopy is a subject in advance in electrochemical methods and DFT is subject different from it. So, you can read more about it, as it general I can say the DFT is a excellent tool to achieve the all calculations in quantum chemistry with square of wave function. and...

Regards,