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Unraveling the Adsorption and Corrosion Resistance Mechanisms of Pyran-Pyrazole Analogs for Carbon Steel Corrosion in Hydrochloric Acid Based on Practical Approaches and Theoretical Calculations

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Abstract

This research aims to scrutinize the corrosion resistance of newly synthesized pyran-pyrazoles named 6-Amino-3-methyl-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (APPC) and 6-Amino-3-methyl-4-(4-nitrophenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (ANPC) on carbon steel in an acidic medium employing practical and theoretical approaches. The chemical structure of APPC and ANPC was identified through 1H NMR and elemental analysis. The results put on view that both pyran-pyrazoles function as mixed-type inhibitors and have high efficiency as corrosion inhibitors for dissolution prevention of carbon steel in 1M HCl medium through augmenting amount, with up to 91.8% for APPC and 88.2% for ANPC (at 0.001 M and 298 K), and their chemisorption at the carbon steel surface follows the Langmuir adsorption isotherm. The buildup of protective layers of inhibitors on the carbon steel surface was corroborated by scanning electron microscopy (SEM/EDX) surface characterization. Density Functional Theory (DFT), calculation of Fukui functions, Mullikan charges, and Molecular Dynamic Simulation (MDS) examined the APPC and ANPC molecules’ properties, mechanisms, and interactions under different phases and states, especially adsorption behavior.

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Authors and Affiliations

  1. Laboratory of Advanced Materials and Process Engineering, Department of Chemistry, Faculty of Sciences, Ibn Tofail University, Kenitra, Morocco

    F. Elfarhani, Z. Elfakir, S. Bouzakraoui & M. Ebn Touhami

  2. Laboratory of Organic Chemistry, Catalysis and environment, Department of Chemistry, Faculty of Sciences, Ibn Tofail University, Kenitra, Morocco

    M. El Faydy, M. Ouakki, Z. Benzekri & S. Boukhris

  3. Laboratory of Materials, Nanotechnology and Environment, Faculty of Sciences, Mohammed V University in Rabat, P.O. Box. 1014, Rabat, Morocco

    F. Benhiba & A. Zarrouk

  4. Higher Institute of Nursing Professions and Health Techniques of Agadir, Annex Guelmim, Guelmim, Morocco

    F. Benhiba

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FE and ZE contributed toward conceptualization; data curation; formal analysis; software; investigation; methodology; writing—original draft; and writing—review & editing. ME, MO, ZB, SB, SB, FB, and ME contributed toward conceptualization; data curation; formal analysis; methodology; writing—original draft; and writing—review & editing. AZ contributed toward writing—original draft and writing—review & editing.

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Elfarhani, F., Faydy, M.E., Ouakki, M. et al. Unraveling the Adsorption and Corrosion Resistance Mechanisms of Pyran-Pyrazole Analogs for Carbon Steel Corrosion in Hydrochloric Acid Based on Practical Approaches and Theoretical Calculations. J Bio Tribo Corros 10, 33 (2024). https://doi.org/10.1007/s40735-024-00831-7

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