Author:
Dogru Mert Basak,Mert Mehmet Erman,Kardas Gülfeza,Yazici Birgül
Abstract
Purpose
The purpose of this paper is to investigate the adsorption and corrosion inhibition of two isomeric compounds (C4H5N3) as aminopyrazine (AP) and 2-amino-pyrimidine (2AP) on mild steel (MS) in 0.5 M HCl. The study was a trial to combine experimental and modelling studies and research effect of molecular geometry on inhibition effect of inhibitor molecules.
Design/methodology/approach
The thermodynamic, kinetic and quantum parameters were determined. The electrochemical impedance spectroscopy and anodic polarisation measurements were obtained. The scanning electron microscope was used for monitoring electrode surface. The highest occupied molecular orbital, energy of the lowest unoccupied molecular orbital, Mulliken and natural bonding orbital charges on the backbone atoms, absolute electronegativity, absolute hardness were calculated by density functional theory (DFT)/B3LYP/6-311G (++ d,p).
Findings
Results showed that AP and 2AP suppressed the corrosion rate of MS. The corrosion current values were 0.530, 0.050 and 0.016 mA cm-2 in HCl, AP and 2AP containing HCl solutions, respectively. It was illustrated with the blocked fraction of the MS surface by adsorption of inhibitors which obeyed the Langmuir isotherm. The inhibition efficiency follows the order: 2AP > AP which is in agreement with experimental and quantum results.
Originality/value
This paper provides lay a bridge on the molecular geometry and inhibition efficiency by electrochemical tests and modelling study. The inhibition effect of AP and 2AP has not been compared with each other, neither experimentally nor theoretically. This study put forward possible application of 2AP as corrosion inhibitor especially for closed-circuit systems.
Subject
General Materials Science,General Chemical Engineering
Cited by
8 articles.
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