Synthesis and corrosion inhibition evaluation of a new schiff base hydrazone for mild steel corrosion in HCl medium: electrochemical, DFT, and molecular dynamics simulations studies

Abstract

The development of cost-effective, sustainable, eco-friendly and efficient compounds is a renovated science and a demanding assignment for today’s chemists and technology specialists. In this context, the anticorrosion effect of a new Schiff base hydrazone, namely (E)-2-(4-(2-(methyl(pyridin-2-yl)amino)ethoxy)benzylidiene)hydrazine-1-carboxamide (MPAH) against the mild steel (MS) surface in 1.0 M HCl has been analyzed utilizing experimental methods, thermodynamic characterizations, and computational studies. MPAH has proven to be an effective inhibitor in 1.0 M HCl solution. Its inhibition performance improved by raising the concentration of the compound to an optimal concentration of 5 × 10⁻³ M, and 97% efficiency was achieved at 303 K. Inhibitor adsorption on the MS has been explicated with both physical and chemical interactions. The adsorption was in accordance with the isotherm of Langmuir. The impact of MPAH on the surface of MS had been confirmed utilizing SEM/EDX, electrochemical impedance spectroscopy (EIS), gravimetric measurements (WL), and potentiodynamic polarization (PDP). The adsorption of the studied compound on the MS surface has also been investigated by DFT and the molecular dynamics (MD) simulations.

Keywords:

• Corrosion inhibition
• mild steel
• Schiff Base
• quantum chemical calculation
• MD simulations

Disclosure statement

The authors declare that they have no conflict of interest.

Correction Statement

This article has been republished with minor changes. These changes do not impact the academic content of the article.

Additional information

Funding

The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through research groups program under grant number R.G.P.2/46/40.