A detailed experimental performance of 4-quinolone derivatives as corrosion inhibitors for mild steel in acid media combined with first-principles DFT simulations of bond breaking upon adsorption

Caio Machado Fernandes,Amanda R.P. Costa,Mylena C. Leite,Vinicius Martins,Han-Seung Lee,Fernanda da C.S. Boechat,Maria C.B.V. de Souza,Pedro N. Batalha,Hassane Lgaz,Eduardo A. Ponzio

Journal of Molecular Liquids（2023）

引用 7|浏览16

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摘要

•Synthesis via Gould-Jacobs method of four 4-quinolone derivatives.•Average anticorrosive efficiency of 84, 88, 91 and 94 % at 2.00 mmolL−1.•Electrochemistry confirmed that charge-transfer controlled the all processes.•First-principles DFT revealed the formation of covalent bonds on quinolone@Fe(110).•MODC and AODC molecules showed bond-breaking upon adsorption on Fe(110) surface.

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关键词

4-quinolone,Mild steel,Corrosion inhibitor,Electrochemistry,First-principles DFT,Charge density difference

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