Density functional theory based indicators to predict the corrosion inhibition potentials of ceramic oxides in harsh corrosive media

Thomas, Anson; Khan, Tuhin Suvra; Gupta, Puneet

doi:10.1039/d2cp05474d

Cited by 4 publications

(1 citation statement)

References 59 publications

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“…To understand experimental results and explore reaction pathways, quantum chemical simulations have been used extensively [10]. The structural significance of corrosion inhibitors and adsorption on metal surfaces has been satisfactorily described using DFT [11][12]13]. Gaussian 09 [14] implements for density functional theory (DFT) and ab initio MP2 6-311++G (d,p) for quantum chemical calculations in the gas and solution phases.…”

Section: Quantum Chemical Parametersmentioning

confidence: 99%

Corrosion Inhibition Properties of Lawsone Derivatives againts Mild Steel: A Theoretical Study

Hadisaputra

Savalas

2023

J. Nig. Soc. Phys. Sci.

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Theoretical studies have been carried out using DFT, ab initio MP2 and Monte Carlo (MC) simulations of corrosion inhibitors from lawsone derivatives against carbon steel. The research focuses on studying the effect of substituent groups in the lawsone structure on the efficiency of corrosion inhibition in mild steel. Quantum chemical parameters of lawstone inhibitors in neutral and protonated conditions have been calculated. Fukui’s function analysis predicts that the active side of the inhibitor will be adsorbed on the mild steel surface. MC simulation is used to understand the adsorption patterns of lawsone compounds on metal surfaces. The organic inhibitor L-NH2 has better performance as a corrosion inhibitor for mild steel in neutral or protonated conditions.

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