Computational Analysis of Aluminum Corrosion Inhibition Potentials Using Selected Thiosemicarbazide Derivatives

Abstract

Aluminum, a metal with a rich cultural history, remains vital in numerous industrial applications. However, its susceptibility to corrosion in harsh environments poses significant challenges. Traditional corrosion inhibitors have been developed to counteract this issue, but they often come with drawbacks such as high costs and harmful environmental and health impacts. This study employed density functional theory (DFT) to evaluate the potential of two compounds—2-(4-methylbenzylidene) hydrazinecarbothioamide (MBHC) and N-phenylhydrazinecarbothioamide (PHC)—as corrosion inhibitors for aluminum surfaces. Electrostatic potential (ESP) analysis revealed that the sulphur and nitrogen atoms in these compounds exhibit nucleophilic behaviour, making them effective for corrosion inhibition. The research highlighted MBHC's superior performance over PHC in corrosion prevention. Molecular orbital theory and Monte Carlo simulations demonstrated that MBHC formed stronger and more stable complexes with the aluminum surface, as reflected in its higher adsorption energy of −461.73 eV compared to PHC's −163.43 eV. These findings pave the way for developing environmentally friendly inhibitors to protect aluminum surfaces, combining efficiency with sustainability.