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Performance evaluation and assessment of the corrosion inhibition mechanism of carbon steel in HCl medium by a new hydrazone compound: Insights from experimental, DFT and first-principles DFT simulations

Title
Performance evaluation and assessment of the corrosion inhibition mechanism of carbon steel in HCl medium by a new hydrazone compound: Insights from experimental, DFT and first-principles DFT simulations
Author
이한승
Keywords
Corrosion inhibitor; Hydrazone; Carbon steel; Density Functional Theory; Molecular dynamics
Issue Date
2023-06
Publisher
ELSEVIER
Citation
ARABIAN JOURNAL OF CHEMISTRY, v. 16, NO 6, Artocle No. 104711, Page. 1-17
Abstract
In the present work, a new hydrazone compound, namely N'-[(Z)-(4-chlorophenyl)methy lidene]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetohydrazide, noted HTH, was selected to protect carbon steel against corrosion in 1.0 mol/L HCl. Different chemical, electrochemical, and surface characterization techniques such as scanning electron microscope coupled with X-ray energy disper-sion (SEM/EDX) were used to investigate the corrosion inhibition performance. Electrochemical data showed that the effectiveness of the inhibitor improved with increasing concentration, reaching 98% at the optimal concentration of 10-3 mol/L. The results of potentiodynamic polarization mea-surements showed that hydrazone acted as a mixed-type inhibitor. The EIS results showed an increase in polarization resistance accompanied by a noticeable decrease in Ceff,dl values. In the tem-perature range of 303 K-333 K, hydrazone protected carbon steel by 89%, showing high resistance to temperature effect. The analysis of the steel surface by SEM/EDX confirmed that the effective-ness of the hydrazone was attributed to the formation of a protective layer on the surface of the metal. Quantum chemical calculations revealed insights into the chemical reactivity of the tested hydrazone while first-principles density functional theory (DFT) and molecular dynamics (MD) simulation supported the experimental conclusions and showed outstanding adsorption ability of HTH on the Fe(1 10) surface. First-principles DFT simulations showed that the HTH molecule was more stable in a parallel adsorption mode. (c) 2023 Published by Elsevier B.V. on behalf of King Saud University. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
URI
https://information.hanyang.ac.kr/#/eds/detail?an=000992037800001&dbId=edswschttps://repository.hanyang.ac.kr/handle/20.500.11754/190283
ISSN
1878-5352; 1878-5379
DOI
10.1016/j.arabjc.2023.104711
Appears in Collections:
COLLEGE OF ENGINEERING SCIENCES[E](공학대학) > ARCHITECTURE(건축학부) > Articles
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