Experimental and molecular dynamics studies on corrosion inhibition of mild steel by 2-amino-5-phenyl-1,3,4-thiadiazole

摘要

The corrosion inhibition of mild steel in 0.5 M H_2SO_4 and 1.0 M HCl by 2-amino-5-phenyl-1,3,4-thiadia-zole (APT) has been studied using potentiodynamic polarization and electrochemical impedance spec-troscopy (EIS) measurements. The results show that the inhibition efficiency increases with the increase of APT concentration in both acids, and the higher inhibition efficiency is obtained in 0.5 M H_2SO_4. The adsorption of APT molecules on the steel surface obeys Langmuir adsorption isotherm in both acids, and occurs spontaneously. The molecular dynamics method has also been used to simulate the adsorption of ATP molecule and solvent ions on the iron surface. The results show that with the adsorption of sulfate ions the Fe + anion + APT system has the higher negative interaction energy comparing to the case of the adsorption of chloride ions.