Inhibition of Mild Steel Corrosion by 4-benzyl-1-(4-oxo-4-phenylbutanoyl)thiosemicarbazide: Gravimetrical, Adsorption and Theoretical Studies

Abstract

Gravimetric measurements were applied to study the inhibitory effect of 4-benzyl-1-(4-oxo-4-phenylbutanoyl)thiosemicarbazide (BOT) on the corrosion of mild steel in 1.0 M HCl. BOT has a good inhibitory efficacy of 92.5 percent at 500 ppm, according to weight loss results. The effect of inhibitor concentration on the mild corrosion behavior of steel was investigated and it was discovered that the higher the inhibitor concentration, the higher the damping efficiency. The results confirm that BOT is an effective corrosion inhibitor for mild steel in the presence of 1.0 M HCl. Furthermore, the higher protection efficiency with increasing temperature and the free energy value showed that BOT molecules participate in both chemisorption (coordination bonds between the active sites of BOT molecules and d-orbital of iron atoms) and physisorption (through the physical interactions on the mild steel surface). The adsorption mechanism on the mild steel surface obeys the Langmuir adsorption isotherm model. Quantum chemical calculations based on the DFT calculations were conducted on BOT. DFT calculations indicated that the protective efficacy of the tested inhibitor increased with the increase in energy of HOMO. The theoretical findings revealed that the broadly stretched linked functional groups (carbonyl and thionyl) and heteroatoms (sulfur, nitrogen and oxygen) in the structure of tested inhibitor molecules are responsible for the significant inhibitive performance, due to possible bonding with Fe atoms on the mild steel surface by donating electrons to the d-orbitals of Fe atoms. Both experimental and theoretical findings in the current investigation are in excellent harmony.