Abstract
Organically functionalized chitosan macromolecules namely Chitosan-Thiosemicarbazide (CS-TS) and Chitosan-Thiocarbohydrazide (CS-TCH) were synthesized and evaluated as new corrosion inhibitors for mild steel corrosion in 1 M HCl. The FTIR and 1H NMR studies confirmed the formation of the derivatives. The corrosion tests were performed using weight loss method, electrochemical measurements, surface morphology (AFM), quantum chemical investigation and molecular dynamics simulation methods. The maximum efficiency of 92% was obtained at a concentration as low as 200 mg L−1. The inhibitors were found to obey Langmuir adsorption isotherm and exhibited both physical and chemical adsorption. Electrochemical impedance spectroscopy (EIS) results showed an increase in polarization resistance which supported the adsorption of inhibitors on the mild steel surface. Tafel data showed a mixed type behavior with cathodic predominance. The data of quantum chemical calculations and molecular dynamics simulation supported the experimental findings.
Original language | English |
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Pages (from-to) | 1747-1757 |
Number of pages | 11 |
Journal | International Journal of Biological Macromolecules |
Volume | 107 |
DOIs | |
State | Published - Feb 2018 |
Bibliographical note
Publisher Copyright:© 2017 Elsevier B.V.
Keywords
- Chitosan macromolecules
- Density functional theory
- Electrochemical impedance spectroscopy
- Green corrosion inhibitors
- Molecular dynamics simulations
ASJC Scopus subject areas
- Structural Biology
- Biochemistry
- Molecular Biology