Experimental and Theoretical Studies of the Corrosion Inhibition Properties of 2 Amino, 4–6-Dimethylpyrimidine for Mild Steel in 0.5 M H2SO4

This work aims to study the inhibition ability of 2 Amino,4–6-imethylpyrimidine (ADMP) compound on the corrosion behavior of mild steel in 0.5 M sulfuric acid solution using electrochemical measurements and surface characterization. In addition, quantum chemical calculations were performed to investigate the inhibition mechanism. Monte Carlo simulations were utilized to determine the adsorption energy and configuration arrangement ADMP to the metal surface. The obtained results indicate that ADMP exhibits good inhibition performance for mild steel corrosion in acidic medium and acts as mixed-type inhibitor. The inhibition efficiency increases with the inhibitor concentration to reach 87%. Quantum chemical calculation and molecular dynamics (MD) simulation methods reveal that the inhibitor acts through the formation of a protective layer at the metal surface by the adsorption of its molecules onto mild steel surface. The adsorption is a mixed type of physical and chemical interactions and obeys Langmuir adsorption isotherm.