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Electrochemical and theoretical studies of the interactions of a pyridyl-based corrosion inhibitor with iron clusters (Fe15, Fe30, Fe45, and Fe60)

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Abstract

The capacity of 2,6-bis[((2-pyridylmethyl)oxy)methyl)]pyridine (BPMMP) to inhibit the corrosion of mild carbon steel in HCl was analyzed. In a polarization study, both the cathodic and anodic currents were appreciably decreased in the presence of BPMMP, suggesting that this ligand is effective at inhibiting corrosion at the metal surface. This conclusion is consistent with the results of impedance analysis, where only one time constant corresponding to one depressed capacitive loop was detected, and the diameter of the impedance plot was directly related to the concentration of BPMMP. Furthermore, when recurrence analysis was performed, a decrease in regular noise was observed due to the change of Shannon entropy when the inhibitor was present in the corrosive medium, showing that a high degree of recurrence increases the entropy of the system. Electrochemical data on some pyridyl-based inhibitors were collected from the literature and used to plot (i) I corr (A/cm2) vs. inhibition efficiency (η%) and (ii) ΔG°ads vs. inhibition efficiency (ƞ%) in order to examine the general relationships between these parameters. Furthermore, the interactions of the ligand BPMMP with different iron clusters (Fe15, Fe30, Fe45, and Fe60) were analyzed theoretically using density functional theory (DFT). The structural and electronic properties of BPMMP and its protonated form BPMMPH+ were studied before and after the interactions of BPMMP with the iron clusters. The first protonation was found to occur at pyridine nitrogen atom N1, resulting in a Gibbs free energy ΔG of −10.2 kcal/mol, with an energy difference of 5.3 kcal/mol between the two possible protonated conformers.

Recurrence and Noise signal performance of BPMMP as corrosion inhibitor

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Acknowledgements

The authors acknowledge the Dirección General de Asuntos de Personal Académico (Project PAPIIT no. IN209616) for economic support; USAII, Faculty of Chemistry, UNAM for instrumentation, and DGSCA, UNAM for computational facilities. J.M. Vásquez-Pérez thanks CONACYT for the support as CONACYT-Research Fellow.

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Authors and Affiliations

  1. Área Académica de Química, Universidad Autónoma del Estado de Hidalgo, Ciudad del Conocimiento, Carretera Pachuca-Tulancingo km 4.5, C.P. 42184, Pachuca, Hidalgo, Mexico

    Julian Cruz-Borbolla & José M. Vásquez-Pérez

  2. Centro de Investigación en Corrosión, Universidad Autónoma de Campeche, Av. Agustín Melgar s/n, Col. Buenavista, CP 24039, Campeche, Cam, Mexico

    Esteban Garcia-Ochoa & Pablo Maldonado-Rivas

  3. Universidad Politécnica del Valle de México, Edo. de México, Mexico

    Jayanthi Narayanan

  4. Facultad de Química, Universidad Nacional Autónoma de México, Ciudad Universitaria, 04510, México D.F., Mexico

    Thangarasu Pandiyan

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  1. Julian Cruz-Borbolla
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  2. Esteban Garcia-Ochoa
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  3. Jayanthi Narayanan
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Correspondence to Thangarasu Pandiyan.

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Cruz-Borbolla, J., Garcia-Ochoa, E., Narayanan, J. et al. Electrochemical and theoretical studies of the interactions of a pyridyl-based corrosion inhibitor with iron clusters (Fe15, Fe30, Fe45, and Fe60). J Mol Model 23, 342 (2017). https://doi.org/10.1007/s00894-017-3510-x

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