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

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.