Document Type : Original Article


Department of Chemistry, College of Science, Federal University of Petroleum Resources, Effurum, Nigeria


The manufacturing industries are very concerned about corrosion. To cut expenses and preserve lives, corrosion control is still crucial. Using the density functional theory (DFT) method and Monte Carlo simulation, the anti-corrosion potentials of specific derivatives of thiosemicarbazide were studied. The energy gaps, highest occupied molecular orbital energy, lowest unoccupied molecular orbital energy, global softness, number of transferred electrons, and other reactivity characteristics were calculated at the B3LYP/6-31G+ (d.p) level of theory. Electrostatic potential (ESP) surface analysis was used to identify the reactive areas. MC simulation was used to study the compounds' adsorption behavior on the Al (111) and Cu (111) surfaces in an acidic solution. The compounds had low ΔE, ELUMO, I, and η and high EHOMO, A, σ, and ΔN, which explained their corrosion inhibition potentials. This is due to their shown capacity, as demonstrated by the ESP surface analysis, to both accept and donate electrons via back-donation to the metal's d-orbital. The MC simulation demonstrated a favorable contact between the inhibitory compounds and the surfaces of Al (111) and Cu (111) in the acidic medium. In the manufacturing sectors, these substances may be employed as corrosion inhibitors.

Graphical Abstract

DFT and monte carlo simulation for the prediction of corrosion inhibitive efficacy of selected thiosemicarbazide derivatives on Al (111) and Cu (111) surfaces in acidic media


Main Subjects


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