Electrochemical, Quantum Calculations and Monte Carlo Simulation Studies of N1,N2-Bis(1-Phenylethylidene) Ethane-1,2-Diamine as a Corrosion Inhibitor for Carbon Steel in a 1.0 M Hydrochloric Acid Solution

Abstract

N1,N2-Bis(1-Phenylethylidene)ethane-1,2-diamine (PEED) was tested as a corrosion inhibitor for C-steel in a 1.0 M HCl solution, by using potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) techniques. The results showed that PEED is a very good inhibitor, as its inhibition efficiency reached 93.8 %, with a concentration of 1.0x10 -3 M, at 298 K. Tafel polarization study revealed that PEED acted as a mixed type inhibitor that obeyed Langmuir adsorption isotherm. The thermodynamic activation parameters for the corrosion reaction were calculated and discussed. Quantum chemical parameters and Fukui function were obtained by DMol 3 /GGA/PW91/DNP+ level of theory, which was performed using Materials Studiov 8.0 software from Biovia-Accelrys. Monte Carlo simulation was implemented to search for the equilibrium configurations of the PEED/Fe(111) adsorption system, in a 1.0 M hydrochloric acid solution.

Experimental, Statistical Modelling and Molecular Dynamics Simulation Concept of Sapium ellipticum Leaf Extract as Corrosion Inhibitor for Carbon Steel in Acid Environment

“…Considering the difference in E corr between the unprotected and the protected medium SE is regarded as a mixed-type inhibitor. [30][31][32][33] In conclusion, the trend of inhibition in Table 5 is due to intermolecular relationship between the protonated SE molecules and valence electrons on the Fe surface.…”

Investigation of Ziziphus Lotus Leaves Extract Corrosion Inhibitory Impact on Carbon Steel in a Molar Hydrochloric Acid Solution

“…Ecorr, Icorr, ba and bc kinetic corrosion parameters extrapolation, and IE% are shown in Table 2. IE% from polarization data was calculated using equation (1) [41][42][43].…”

Green Synthesis of New Heterocyclic Surfactant Compounds by Multicomponent Reactions and Their Antibacterial and Corrosion Inhibitor, Study on Carbon Steel Alloy in Acid Media 2 M HCl

“…When the displacement of corrosion potential (E corr ) from the corrosion potential of the blank exceeds 85 mV, the inhibitor is either cathodic or anodic. If the displacement in (E corr ) is less than 85 mV, the corrosion inhibitor is of the mixed type [28][29] (1) where: I°c orr and I corr is corrosion current density in the absence and presence of inhibitors, respectively. As a result, the inhibitors tested (E and F) are mixer kinds, with (D) being somewhat more cathodic or anodic as shown in Fig.…”

“…The corrosion rate (CR mpy) of a carbon steel alloy (C95) in an acidic solution in the absence and presence of varied concentrations of heterocyclic organic compounds as inhibitors and within the temperatures (298, 323 K) was estimated using the following Eq. ( 4) [17,27,29].…”