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

Chafiq, M and Chaouiki, Abdelkarim and Lgazb, Hassane and Salghi, Rachid and Gaonkar, Santosh L and Bhat, Subrahmanya K and Marzouki, R and Ali, Ismat H. and Khan, Mohammad I. and Shimizu, Hiroki and Chung, Ill-Min (2020) 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. Journal of Adhesion Science and Technology, 34 (12). pp. 1283-1314. ISSN 0169-4243

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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 imped�ance 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.

Item Type: Article
Uncontrolled Keywords: Corrosion inhibition; mild steel; Schiff Base; quantum chemical calculation; MD simulations
Subjects: Engineering > MIT Manipal > Chemistry
Depositing User: MIT Library
Date Deposited: 29 Jul 2021 05:51
Last Modified: 29 Jul 2021 05:51
URI: http://eprints.manipal.edu/id/eprint/157077

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