Highly efficient eco-friendly corrosion inhibitor for mild steel in 5 M HCl at elevated temperatures: experimental & molecular dynamics study

Abstract

Laurhydrazide N′-propan-3-one was used as an eco-friendly inhibitor for the corrosion of mild steel in 5 M HCl at elevated temperatures. Various electrochemical techniques and surface characterization methods were utilized in this study. In addition, the kinetics and thermodynamic parameters were calculated and discussed. Furthermore, a geometry optimization of LHP was performed and the time-dependent density functional theory was utilized to calculate the electronic absorption spectra. Finally, frequency calculations were, also, performed on the optimized geometry.

Corrosion Inhibition of Mild Steel in Sulfuric Acid by a Newly Synthesized Schiff Base: An Electrochemical, DFT, and Monte Carlo Simulation Study

“…where C inh is the inhibitor concentration, V is the surface coverage, and K ads is the adsorption equilibrium constant. Figure S3 signifies (13) where 55.5 is the water's molar concentration, R is the universal gas constant and equal 8.32 J mol À 1 K À 1 , and T is the absolute temperature (293, 303, 313, and 323 K). From these calculations, K ads is directly proportional to the standard Gibbs free energy change, and the more negative DG o ads , the higher the BZ molecules adsorbability.…”

“…One of the most effective methods to increase organic inhibitors' efficiency is the addition of inorganic halide ions such as I À , Br À , and Cl À [11,12]. These ions increase the adsorption tendency by forming interconnecting bridges between the metal surface's charged active centers and the organic inhibitor [13,14]. Generally, synergism is a potential approach to enhance the inhibitors' performance or reduce their injection dosage [15,16].…”

Epoxy pre-polymers as new and effective materials for corrosion inhibition of carbon steel in acidic medium: Computational and experimental studies

“…Employment of the DFT in corrosion inhibition of metallic surface in acidic medium in the presence of organic inhibitors is also gaining recent attention. With DFT-based studies, it became promising to gain detail about the organic film electronic features prevailing its adhesion manner with regards to substrate 11–15 . Apart from DFT study, computational study being carried out using MD simulations give some useful parameters through which metal-inhibitor(s) interactions and orientation of the inhibitors at meta-electrolyte interface can be derived 16,17 .…”

Understanding the interaction properties of an eco-friendly corrosion inhibitor on Zn (1 1 0) surface: Comprehensive DFT-based MD simulation

“…In the present research, the formation of a protective molecular layer of Laurhydrazide N′-propan-3-one (LHP) as a diamino acid on Zn (110) is comprehensively studied. The brilliant protective behavior of this environmental-friendly inhibitor has been already con rmed by a group of researchers using various experimental techniques [61]. Herein, for the rst time, the interactive nature and adsorption mechanism of the formed protective LHP layer on the surface of Zn (110) will be studied.…”