Adsorption and Inhibition Mechanisms of New Pyrazole Derivatives for Carbon Steel Corrosion in Hydrochloric Acid Solutions Based on Experimental, Computational, and Theoretical Calculations

Loubna Adlani; Nisrine Benzbiria; Abderrahim Titi; Nadia Timoudan; Ismail Warad; Abeer AlObaid; Basheer Mohammed Al-Maswari; Fouad Benhiba; Rachid Touzani; Hassan Zarrok; Fouad Bentiss; Hassan Oudda; Abdelkader Zarrouk

doi:10.1021/acsomega.3c08282

Adsorption and Inhibition Mechanisms of New Pyrazole Derivatives for Carbon Steel Corrosion in Hydrochloric Acid Solutions Based on Experimental, Computational, and Theoretical Calculations

ACS Omega. 2024 Mar 5;9(12):13746-13763. doi: 10.1021/acsomega.3c08282. eCollection 2024 Mar 26.

Authors

Affiliations

¹ Laboratory of Advanced Materials and Process Engineering, Faculty of Sciences, Ibn Tofail University, P.O. Box. 133, 14000 Kenitra, Morocco.
² Laboratory of Interface Materials Environment, Faculty of Sciences Ain Chock, Hassan II University, Mâarif, B.P. 5366 Casablanca, Morocco.
³ Laboratory of Applied and Environmental Chemistry (LCAE), Mohammed First University, 60000 Oujda, Morocco.
⁴ Laboratory of Materials, Nanotechnology and Environment, Faculty of Sciences, Mohammed V University in Rabat, P.O. Box. 1014, 10500 Rabat, Morocco.
⁵ Department of Chemistry, AN-Najah National University, P.O. Box 7, 00970 Nablus, Palestine.
⁶ Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, 11451 Riyadh, Saudi Arabia.
⁷ Department of Chemistry, Yuvaraja's College, University of Mysore, Mysuru, 570005 Karnataka, India.
⁸ University Lille, CNRS, INRAE, Centrale Lille, UMR 8207, UMET-Unité Matériaux et Transformations, F-59000 Lille, France.
⁹ Laboratory of Catalysis and Corrosion of Materials, Faculty of Sciences, Chouaib Doukkali University, P.O. Box 20, M-24000 El Jadida, Morocco.

Abstract

The study aims to synthesize two green pyrazole compounds, N-((1H-pyrazol-1-yl)methyl)-4-nitroaniline (L4) and ethyl 5-methyl-1-(((4-nitrophenyl)amino)methyl)-1H-pyrazole-3-carboxylate (L6), and test their action as corrosion inhibitors for carbon steel (CS) in a 1 M HCl solution. Both chemical and electrochemical methods, namely, gravimetric measurements (WL), potentiodynamic polarization (PDP), and electrochemical impedance spectroscopy (EIS), were used to assess the efficiency of the investigated molecules. DFT calculations at B3LYP/6-31++G (d, p) and molecular dynamics simulation were used to carry out quantum chemical calculations in order to link their electronic characteristics with the findings of experiments. The organic products exhibited good anticorrosion ability, with maximum inhibition efficiencies (IE %) of 91.8 and 90.8% for 10^-3 M L6 and L4, respectively. In accordance with PDP outcomes, L6 and L4 inhibitors act as mixed-type inhibitors. Assessment of the temperature influence evinces that both L4 and L6 are chemisorbed on CS. The adsorption of L4 and L6 on CS appears to follow the Langmuir isotherm. Scanning electron microscopy and UV-visible disclose the constitution of a barrier layer, limiting the accessibility of corrosive species to the CS surface. Theoretical studies were performed to support the results derived from experimental techniques (WL, PDP, and EIS).