Computational and electrochemical studies on the inhibition of corrosion of mild steel by <Emphasis Type="SmallCaps">l</Emphasis>-Cysteine and its derivatives |
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Authors: | Jia-jun Fu Su-ning Li Ying Wang Xiao-dong Liu Lu-de Lu |
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Affiliation: | (1) School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, Jiangsu, China |
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Abstract: | This article presents the investigation of l-Cysteine (CYS) and its derivatives including N-Acetyl-l-Cysteine (NACYS), N-Acetyl-S-Benzyl-l-Cysteine (NASBCYS), and N-Acetyl-S-Hexyl-l-Cysteine (NASHCYS) as green chemical corrosion inhibitors for mild steel in 1 M HCl solutions. Weight loss method and Tafel
polarization measurement were performed to determine the corrosion parameters and inhibition efficiencies. Experimental results
showed that these compounds suppressed both anodic and cathodic reactions, and the inhibition efficiency of the four inhibitors
followed the order NASBCYS > NASHCYS > NACYS > CYS. In order to further study the corrosion mechanisms, quantum chemical calculation
and molecular dynamics method were applied. The relationships between quantum chemical parameters and corrosion inhibition
efficiency were discussed. Molecular dynamics method was used to simulate the adsorption behavior of each inhibitor in solvent.
The results showed that these four inhibitors can adsorb on mild steel surface by donor acceptor interactions between lone-pair
electrons of heteroatoms/π-electrons of aromatic ring and vacant d-orbital of iron. |
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